data_srbep200-3a _audit_creation_date 2013-06-24 _audit_creation_method ; Olex2 1.1 (compiled 2011.02.15 svn.r1672, GUI svn.r3494) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'Be2 O8 P1.9941 Sr' _chemical_formula_sum 'Be2 O8 P2 Sr' _chemical_formula_weight 295.58 _chemical_melting_point ? _chemical_oxdiff_formula 'Be2 O8 P2 Sr' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Be' 'Be' 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -z+1/2' 3 '-x, -y, -z' 4 'x, -y-1/2, z-1/2' _cell_length_a 8.0003(4) _cell_length_b 8.9862(4) _cell_length_c 8.4182(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.221(5) _cell_angle_gamma 90.00 _cell_volume 605.20(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2838 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.3512 _cell_measurement_theta_min 2.2618 _exptl_absorpt_coefficient_mu 9.443 _exptl_absorpt_correction_T_max 0.683 _exptl_absorpt_correction_T_min 0.575 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour ? _exptl_crystal_density_diffrn 3.244 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 560 _exptl_crystal_size_max 0.085 _exptl_crystal_size_mid 0.0595 _exptl_crystal_size_min 0.0573 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0637 _diffrn_reflns_av_unetI/netI 0.0522 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 9702 _diffrn_reflns_theta_full 30.42 _diffrn_reflns_theta_max 30.42 _diffrn_reflns_theta_min 2.55 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 16.0087 _diffrn_measured_fraction_theta_full 0.949 _diffrn_measured_fraction_theta_max 0.949 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -50.00 48.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - -21.8982 77.0000 150.0000 98 #__ type_ start__ end____ width___ exp.time_ 2 omega -11.00 15.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - -21.8982 -99.0000 -90.0000 26 #__ type_ start__ end____ width___ exp.time_ 3 omega -69.00 -38.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - -21.8982 109.0000 -4.0000 31 #__ type_ start__ end____ width___ exp.time_ 4 omega -93.00 -52.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - -21.8982 -178.0000 -30.0000 41 #__ type_ start__ end____ width___ exp.time_ 5 omega -8.00 38.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 21.9763 77.0000 -120.0000 46 #__ type_ start__ end____ width___ exp.time_ 6 omega -47.00 14.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 21.9763 -57.0000 0.0000 61 #__ type_ start__ end____ width___ exp.time_ 7 omega 35.00 71.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 21.9763 178.0000 30.0000 36 #__ type_ start__ end____ width___ exp.time_ 8 omega 2.00 91.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 21.9763 57.0000 150.0000 89 #__ type_ start__ end____ width___ exp.time_ 9 omega -25.00 63.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 21.9763 -99.0000 -90.0000 88 #__ type_ start__ end____ width___ exp.time_ 10 omega -16.00 89.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 21.9763 19.0000 -30.0000 105 #__ type_ start__ end____ width___ exp.time_ 11 omega -8.00 92.00 1.0000 16.0000 omega____ theta____ kappa____ phi______ frames - 21.9763 77.0000 30.0000 100 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0327019000 _diffrn_orient_matrix_UB_12 -0.0467808000 _diffrn_orient_matrix_UB_13 0.0604684000 _diffrn_orient_matrix_UB_21 0.0458300000 _diffrn_orient_matrix_UB_22 0.0608840000 _diffrn_orient_matrix_UB_23 0.0314467000 _diffrn_orient_matrix_UB_31 -0.0684781000 _diffrn_orient_matrix_UB_32 0.0183987000 _diffrn_orient_matrix_UB_33 0.0495122000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 1485 _reflns_number_total 1742 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 28.22 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'A short history of SHELX (Sheldrick, 2007)' _refine_diff_density_max 1.561 _refine_diff_density_min -0.846 _refine_diff_density_rms 0.232 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 119 _refine_ls_number_reflns 1742 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0605 _refine_ls_R_factor_gt 0.0478 _refine_ls_restrained_S_all 1.130 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+3.1291P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1003 _refine_ls_wR_factor_ref 0.1044 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 1.25556(6) 0.08741(5) 0.10886(6) 0.00815(15) Uani 1 1 d . . . P1 P 1.06213(15) 0.08542(14) 0.73193(15) 0.0057(2) Uani 1 1 d . . . P2 P 0.56365(15) 0.19587(14) 0.43363(15) 0.0048(4) Uani 0.994(7) 1 d P . . Be1 Be 0.9261(8) 0.1937(7) 0.4363(8) 0.0080(12) Uani 1 1 d . . . Be2 Be 0.4292(8) 0.4187(7) 0.2262(8) 0.0077(12) Uani 1 1 d . . . O1 O 0.9939(5) 0.0726(4) 0.3061(4) 0.0099(7) Uani 1 1 d . . . O2 O 1.0556(4) 0.1878(4) 0.5871(4) 0.0084(7) Uani 1 1 d . . . O3 O 0.2410(4) 0.4075(4) 0.3016(4) 0.0093(7) Uani 1 1 d . . . O4 O 0.9446(4) 0.1375(4) 0.8649(4) 0.0078(7) Uani 1 1 d . . . O5 O 0.5491(4) 0.3570(4) 0.3719(4) 0.0079(7) Uani 1 1 d . . . O6 O 0.4372(4) 0.3177(4) 0.0697(4) 0.0083(7) Uani 1 1 d . . . O7 O 0.4906(5) 0.5880(4) 0.1993(4) 0.0096(7) Uani 1 1 d . . . O8 O 0.7384(4) 0.1629(4) 0.4921(5) 0.0113(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sr1 0.0067(2) 0.0072(2) 0.0105(2) 0.00082(18) -0.00018(15) -0.00056(17) P1 0.0047(5) 0.0063(5) 0.0061(6) 0.0002(5) 0.0001(4) -0.0006(4) P2 0.0044(6) 0.0039(6) 0.0060(7) 0.0009(4) -0.0001(4) 0.0005(4) Be1 0.007(3) 0.009(3) 0.008(3) 0.003(2) 0.000(2) 0.002(2) Be2 0.007(3) 0.007(3) 0.009(3) 0.003(2) -0.002(2) -0.001(2) O1 0.0139(18) 0.0060(16) 0.0098(18) -0.0002(14) 0.0037(14) -0.0009(14) O2 0.0093(16) 0.0081(17) 0.0076(17) 0.0013(14) -0.0010(13) -0.0019(13) O3 0.0046(16) 0.0153(18) 0.0081(17) 0.0014(15) -0.0003(13) 0.0019(13) O4 0.0078(16) 0.0068(16) 0.0089(17) 0.0004(14) 0.0019(13) -0.0011(13) O5 0.0095(16) 0.0054(16) 0.0088(17) 0.0029(14) -0.0031(13) 0.0000(13) O6 0.0058(15) 0.0091(17) 0.0100(17) -0.0012(14) 0.0014(13) 0.0003(13) O7 0.0151(18) 0.0059(16) 0.0076(17) 0.0002(13) -0.0048(14) -0.0010(14) O8 0.0072(16) 0.0121(18) 0.0146(19) 0.0027(15) -0.0015(14) 0.0009(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr1 O4 3.251(4) 1_554 ? Sr1 O4 2.588(3) 3_756 ? Sr1 O6 2.551(3) 1_655 ? Sr1 O2 2.583(3) 4_565 ? Sr1 O3 2.589(4) 4_665 ? Sr1 O3 3.304(4) 1_655 ? Sr1 O1 2.681(4) . ? Sr1 O5 3.127(4) 4_665 ? Sr1 O5 2.599(4) 2_745 ? Sr1 O7 2.589(4) 2_745 ? P1 O4 1.538(4) . ? P1 O2 1.528(4) . ? P1 O3 1.546(4) 4_666 ? P1 O1 1.523(4) 3_756 ? P2 O8 1.510(4) . ? P2 O6 1.536(4) 4_566 ? P2 O5 1.543(4) . ? P2 O7 1.542(4) 2_645 ? O4 Be1 1.638(7) 4_566 ? O8 Be1 1.599(7) . ? O2 Be1 1.636(7) . ? O1 Be1 1.638(8) . ? O6 Be2 1.601(8) . ? O3 Be2 1.639(7) . ? Be2 O5 1.650(7) . ? Be2 O7 1.614(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Sr1 O3 100.56(7) 3_756 1_655 ? O4 Sr1 P1 74.36(6) 1_554 3_756 ? O4 Sr1 P1 27.41(8) 3_756 3_756 ? O4 Sr1 O4 71.92(11) 3_756 1_554 ? O4 Sr1 O3 94.22(11) 3_756 4_665 ? O4 Sr1 O3 99.28(9) 1_554 1_655 ? O4 Sr1 O3 127.94(10) 3_756 1_655 ? O4 Sr1 O1 54.81(11) 3_756 . ? O4 Sr1 Be2 94.51(14) 3_756 2_745 ? O4 Sr1 O5 75.22(11) 3_756 2_745 ? O4 Sr1 O5 130.18(10) 3_756 4_665 ? O4 Sr1 O7 115.61(11) 3_756 2_745 ? O6 Sr1 P1 151.93(8) 1_655 3_756 ? O6 Sr1 O4 103.94(10) 1_655 1_554 ? O6 Sr1 O4 175.84(11) 1_655 3_756 ? O6 Sr1 O2 73.11(11) 1_655 4_565 ? O6 Sr1 O3 51.57(10) 1_655 1_655 ? O6 Sr1 O3 83.09(11) 1_655 4_665 ? O6 Sr1 O1 124.54(11) 1_655 . ? O6 Sr1 Be2 89.55(14) 1_655 2_745 ? O6 Sr1 O5 108.15(11) 1_655 2_745 ? O6 Sr1 O5 50.09(10) 1_655 4_665 ? O6 Sr1 O7 68.49(12) 1_655 2_745 ? O2 Sr1 P1 85.31(8) 4_565 3_756 ? O2 Sr1 O4 103.50(11) 4_565 3_756 ? O2 Sr1 O4 51.29(10) 4_565 1_554 ? O2 Sr1 O3 48.02(10) 4_565 1_655 ? O2 Sr1 O3 83.68(11) 4_565 4_665 ? O2 Sr1 O1 66.27(11) 4_565 . ? O2 Sr1 Be2 150.99(14) 4_565 2_745 ? O2 Sr1 O5 178.59(11) 4_565 2_745 ? O2 Sr1 O5 107.24(10) 4_565 4_665 ? O2 Sr1 O7 121.78(11) 4_565 2_745 ? O3 Sr1 P1 112.70(8) 4_665 3_756 ? O3 Sr1 O4 48.34(10) 4_665 1_554 ? O3 Sr1 O3 118.26(8) 4_665 1_655 ? O3 Sr1 O1 125.99(11) 4_665 . ? O3 Sr1 Be2 117.84(14) 4_665 2_745 ? O3 Sr1 O5 95.81(11) 4_665 2_745 ? O3 Sr1 O5 52.46(10) 4_665 4_665 ? O1 Sr1 P1 27.44(8) . 3_756 ? O1 Sr1 O4 78.49(10) . 1_554 ? O1 Sr1 O3 73.14(10) . 1_655 ? O1 Sr1 Be2 108.59(14) . 2_745 ? O1 Sr1 O5 173.37(10) . 4_665 ? Be2 Sr1 P1 101.91(12) 2_745 3_756 ? Be2 Sr1 O4 157.71(13) 2_745 1_554 ? Be2 Sr1 O3 103.00(13) 2_745 1_655 ? O5 Sr1 P1 93.69(8) 2_745 3_756 ? O5 Sr1 P1 157.51(7) 4_665 3_756 ? O5 Sr1 O4 127.47(10) 2_745 1_554 ? O5 Sr1 O4 98.61(9) 4_665 1_554 ? O5 Sr1 O3 101.66(9) 4_665 1_655 ? O5 Sr1 O3 133.24(10) 2_745 1_655 ? O5 Sr1 O1 113.14(11) 2_745 . ? O5 Sr1 Be2 30.24(14) 2_745 2_745 ? O5 Sr1 Be2 76.33(13) 4_665 2_745 ? O5 Sr1 O5 73.38(12) 2_745 4_665 ? O7 Sr1 P1 110.75(9) 2_745 3_756 ? O7 Sr1 O4 171.87(10) 2_745 1_554 ? O7 Sr1 O3 130.92(11) 2_745 4_665 ? O7 Sr1 O3 73.81(10) 2_745 1_655 ? O7 Sr1 O1 103.08(12) 2_745 . ? O7 Sr1 Be2 29.42(14) 2_745 2_745 ? O7 Sr1 O5 59.51(11) 2_745 2_745 ? O7 Sr1 O5 78.96(11) 2_745 4_665 ? Sr1 P1 Sr1 150.45(4) 3_756 4_566 ? Sr1 P1 Sr1 88.43(3) 3_756 1_556 ? Sr1 P1 Sr1 93.98(3) 4_566 1_556 ? O4 P1 Sr1 50.78(13) . 3_756 ? O4 P1 Sr1 103.50(14) . 4_566 ? O4 P1 Sr1 67.09(14) . 1_556 ? O4 P1 O3 106.2(2) . 4_666 ? O2 P1 Sr1 126.06(14) . 3_756 ? O2 P1 Sr1 42.95(14) . 4_566 ? O2 P1 Sr1 136.76(15) . 1_556 ? O2 P1 O4 112.2(2) . . ? O2 P1 O3 107.8(2) . 4_666 ? O3 P1 Sr1 70.49(14) 4_666 4_566 ? O3 P1 Sr1 125.74(15) 4_666 3_756 ? O3 P1 Sr1 41.91(14) 4_666 1_556 ? O1 P1 Sr1 108.77(15) 3_756 1_556 ? O1 P1 Sr1 54.19(14) 3_756 3_756 ? O1 P1 Sr1 148.82(15) 3_756 4_566 ? O1 P1 O4 104.9(2) 3_756 . ? O1 P1 O2 112.6(2) 3_756 . ? O1 P1 O3 112.9(2) 3_756 4_666 ? Sr1 P2 Sr1 114.42(3) 1_455 2_755 ? Sr1 P2 Sr1 78.06(3) 4_466 2_755 ? Sr1 P2 Sr1 89.43(3) 4_466 1_455 ? Sr1 P2 Sr1 116.57(3) 2_755 3_756 ? Sr1 P2 Sr1 129.00(3) 1_455 3_756 ? Sr1 P2 Sr1 99.64(3) 4_466 3_756 ? O8 P2 Sr1 82.01(15) . 2_755 ? O8 P2 Sr1 141.37(16) . 1_455 ? O8 P2 Sr1 50.43(15) . 3_756 ? O8 P2 Sr1 129.00(16) . 4_466 ? O8 P2 O6 110.7(2) . 4_566 ? O8 P2 O5 111.3(2) . . ? O8 P2 O7 111.8(2) . 2_645 ? O6 P2 Sr1 113.18(14) 4_566 2_755 ? O6 P2 Sr1 42.07(13) 4_566 4_466 ? O6 P2 Sr1 63.89(14) 4_566 3_756 ? O6 P2 Sr1 95.09(14) 4_566 1_455 ? O6 P2 O5 106.1(2) 4_566 . ? O6 P2 O7 107.9(2) 4_566 2_645 ? O5 P2 Sr1 64.16(14) . 4_466 ? O5 P2 Sr1 87.16(14) . 1_455 ? O5 P2 Sr1 29.82(13) . 2_755 ? O5 P2 Sr1 141.70(15) . 3_756 ? O7 P2 Sr1 109.26(14) 2_645 3_756 ? O7 P2 Sr1 117.54(15) 2_645 4_466 ? O7 P2 Sr1 30.30(14) 2_645 1_455 ? O7 P2 Sr1 128.07(15) 2_645 2_755 ? O7 P2 O5 109.0(2) 2_645 . ? Sr1 O4 Sr1 87.21(7) 1_556 4_566 ? Sr1 O4 Sr1 108.08(11) 3_756 1_556 ? Sr1 O4 Sr1 152.58(13) 3_756 4_566 ? P1 O4 Sr1 55.22(12) . 4_566 ? P1 O4 Sr1 101.81(17) . 3_756 ? P1 O4 Sr1 87.08(15) . 1_556 ? P1 O4 Be1 127.2(3) . 4_566 ? Be1 O4 Sr1 72.1(3) 4_566 4_566 ? Be1 O4 Sr1 129.4(3) 4_566 3_756 ? Be1 O4 Sr1 88.1(3) 4_566 1_556 ? Sr1 O8 Sr1 136.34(10) 2_755 3_756 ? Sr1 O8 Sr1 65.12(6) 2_755 4_466 ? Sr1 O8 Sr1 95.83(7) 3_756 4_466 ? P2 O8 Sr1 36.15(12) . 4_466 ? P2 O8 Sr1 75.50(15) . 2_755 ? P2 O8 Sr1 112.84(17) . 3_756 ? P2 O8 Be1 137.7(3) . . ? Be1 O8 Sr1 109.4(3) . 3_756 ? Be1 O8 Sr1 75.8(3) . 2_755 ? Be1 O8 Sr1 140.5(3) . 4_466 ? Sr1 O6 Sr1 130.24(8) 4_465 2_755 ? Sr1 O6 Sr1 133.43(12) 1_455 2_755 ? Sr1 O6 Sr1 73.05(8) 1_455 3_755 ? Sr1 O6 Sr1 92.39(7) 4_465 3_755 ? Sr1 O6 Sr1 109.70(7) 2_755 3_755 ? Sr1 O6 Sr1 95.07(10) 1_455 4_465 ? P2 O6 Sr1 49.13(12) 4_565 3_755 ? P2 O6 Sr1 63.68(13) 4_565 4_465 ? P2 O6 Sr1 114.15(19) 4_565 1_455 ? P2 O6 Sr1 97.76(15) 4_565 2_755 ? P2 O6 Be2 133.4(3) 4_565 . ? Be2 O6 Sr1 109.2(3) . 1_455 ? Be2 O6 Sr1 37.1(2) . 2_755 ? Be2 O6 Sr1 128.8(3) . 4_465 ? Be2 O6 Sr1 137.2(3) . 3_755 ? Sr1 O2 Sr1 139.37(12) 4_566 3_756 ? Sr1 O2 Sr1 89.88(9) 4_566 . ? Sr1 O2 Sr1 128.93(8) 3_756 . ? P1 O2 Sr1 113.28(18) . 4_566 ? P1 O2 Sr1 126.21(17) . . ? P1 O2 Sr1 37.44(11) . 3_756 ? P1 O2 Be1 131.1(3) . . ? Be1 O2 Sr1 96.5(3) . 3_756 ? Be1 O2 Sr1 114.8(3) . 4_566 ? Be1 O2 Sr1 62.1(2) . . ? Sr1 O3 Sr1 111.71(9) 1_455 2_755 ? Sr1 O3 Sr1 120.29(12) 4_466 1_455 ? Sr1 O3 Sr1 77.58(8) 4_466 2_755 ? Sr1 O3 Sr1 81.83(9) 4_466 2_655 ? Sr1 O3 Sr1 116.21(9) 1_455 2_655 ? Sr1 O3 Sr1 131.92(9) 2_655 2_755 ? P1 O3 Sr1 153.49(18) 4_465 2_755 ? P1 O3 Sr1 114.58(18) 4_465 4_466 ? P1 O3 Sr1 83.34(15) 4_465 1_455 ? P1 O3 Sr1 37.52(11) 4_465 2_655 ? P1 O3 Be2 134.5(3) 4_465 . ? Be2 O3 Sr1 37.1(3) . 2_755 ? Be2 O3 Sr1 110.4(3) . 4_466 ? Be2 O3 Sr1 80.2(3) . 1_455 ? Be2 O3 Sr1 152.0(3) . 2_655 ? Sr1 O1 Sr1 82.73(9) . 3_755 ? Sr1 O1 Sr1 87.38(9) . 4_566 ? Sr1 O1 Sr1 155.44(9) 3_755 4_566 ? P1 O1 Sr1 152.85(19) 3_756 4_566 ? P1 O1 Sr1 98.37(17) 3_756 . ? P1 O1 Sr1 51.47(13) 3_756 3_755 ? P1 O1 Be1 131.5(3) 3_756 . ? Be1 O1 Sr1 128.1(3) . 3_755 ? Be1 O1 Sr1 130.0(3) . . ? Be1 O1 Sr1 47.4(2) . 4_566 ? Sr1 Be2 Sr1 147.2(2) 2_755 1_455 ? Sr1 Be2 Sr1 85.67(16) 2_755 4_466 ? Sr1 Be2 Sr1 95.11(16) 1_455 4_466 ? O6 Be2 Sr1 125.6(3) . 2_755 ? O6 Be2 Sr1 44.6(2) . 1_455 ? O6 Be2 Sr1 139.7(3) . 4_466 ? O6 Be2 O3 108.9(4) . . ? O6 Be2 O5 113.3(4) . . ? O6 Be2 O7 113.9(4) . . ? O3 Be2 Sr1 71.7(2) . 1_455 ? O3 Be2 Sr1 125.2(3) . 2_755 ? O3 Be2 Sr1 43.7(2) . 4_466 ? O3 Be2 O5 102.9(4) . . ? O5 Be2 Sr1 62.9(2) . 4_466 ? O5 Be2 Sr1 52.5(2) . 2_755 ? O5 Be2 Sr1 99.0(3) . 1_455 ? O7 Be2 Sr1 52.0(2) . 2_755 ? O7 Be2 Sr1 105.3(3) . 4_466 ? O7 Be2 Sr1 154.3(4) . 1_455 ? O7 Be2 O3 113.1(4) . . ? O7 Be2 O5 104.1(4) . . ? Sr1 O5 Sr1 149.56(12) 2_755 1_455 ? Sr1 O5 Sr1 106.62(12) 2_755 4_466 ? Sr1 O5 Sr1 90.52(8) 4_466 1_455 ? P2 O5 Sr1 70.36(13) . 1_455 ? P2 O5 Sr1 89.48(15) . 4_466 ? P2 O5 Sr1 133.00(19) . 2_755 ? P2 O5 Be2 127.5(3) . . ? Be2 O5 Sr1 89.1(3) . 4_466 ? Be2 O5 Sr1 97.3(3) . 2_755 ? Be2 O5 Sr1 57.2(3) . 1_455 ? Sr1 O7 Sr1 80.88(9) 2_755 4_466 ? Sr1 O7 Sr1 90.37(9) 2_755 3_765 ? Sr1 O7 Sr1 158.83(9) 4_466 3_765 ? P2 O7 Sr1 44.38(12) 2_655 3_765 ? P2 O7 Sr1 132.2(2) 2_655 2_755 ? P2 O7 Sr1 134.41(18) 2_655 4_466 ? P2 O7 Be2 127.5(3) 2_655 . ? Be2 O7 Sr1 98.6(3) . 2_755 ? Be2 O7 Sr1 53.1(3) . 4_466 ? Be2 O7 Sr1 147.9(3) . 3_765 ? Sr1 Be1 Sr1 79.20(13) 4_566 2_755 ? Sr1 Be1 Sr1 114.07(16) 2_755 . ? Sr1 Be1 Sr1 85.63(13) 4_566 . ? Sr1 Be1 Sr1 116.52(15) 2_755 3_756 ? Sr1 Be1 Sr1 100.90(14) 4_566 3_756 ? Sr1 Be1 Sr1 129.33(16) . 3_756 ? O4 Be1 Sr1 84.6(3) 4_565 . ? O4 Be1 Sr1 31.36(19) 4_565 2_755 ? O4 Be1 Sr1 64.8(2) 4_565 4_566 ? O4 Be1 Sr1 143.6(3) 4_565 3_756 ? O4 Be1 O1 109.8(4) 4_565 . ? O8 Be1 Sr1 52.3(2) . 3_756 ? O8 Be1 Sr1 142.6(4) . . ? O8 Be1 Sr1 131.7(4) . 4_566 ? O8 Be1 Sr1 80.4(3) . 2_755 ? O8 Be1 O4 110.8(4) . 4_565 ? O8 Be1 O2 111.0(4) . . ? O8 Be1 O1 113.2(4) . . ? O2 Be1 Sr1 63.8(2) . 3_756 ? O2 Be1 Sr1 40.7(2) . 4_566 ? O2 Be1 Sr1 96.4(3) . . ? O2 Be1 Sr1 110.2(3) . 2_755 ? O2 Be1 O4 104.9(4) . 4_565 ? O2 Be1 O1 106.7(4) . . ? O1 Be1 Sr1 31.42(19) . . ? O1 Be1 Sr1 113.0(3) . 4_566 ? O1 Be1 Sr1 132.2(3) . 2_755 ? O1 Be1 Sr1 106.6(3) . 3_756 ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 6 -5 -9 0.0327 6.0000 -5.0000 -9.0000 -0.1141 -0.3125 -0.9485 -11 -2 0 0.0394 -11.0000 -2.0000 -0.0000 -0.2662 -0.6259 0.7165 -6 4 9 0.0290 -6.0000 4.0000 9.0000 0.1609 0.2516 0.9301 10 1 -6 0.0327 10.0000 1.0000 -6.0000 -0.0826 0.3305 -0.9635 3 -10 -6 0.0325 3.0000 -10.0000 -6.0000 0.2031 -0.6600 -0.6865 9 -4 -7 0.0312 9.0000 -4.0000 -7.0000 0.0582 -0.0512 -1.0365 -1 11 -6 0.0262 -1.0000 11.0000 -6.0000 -0.9101 0.4352 -0.0262 -3 -5 -10 0.0265 -3.0000 -5.0000 -10.0000 -0.4689 -0.7564 -0.3817 -2 -6 -10 0.0250 -2.0000 -6.0000 -10.0000 -0.3894 -0.7714 -0.4686 -7 -9 -4 0.0329 -7.0000 -9.0000 -4.0000 -0.0498 -0.9946 0.1157 8 -4 -7 0.0312 8.0000 -4.0000 -7.0000 0.0255 -0.0970 -0.9680 5 8 7 0.0264 5.0000 8.0000 7.0000 0.2125 0.9363 0.1514 5 3 10 0.0286 5.0000 3.0000 10.0000 0.6279 0.7263 0.2079 0 -9 8 0.0270 -0.0000 -9.0000 8.0000 0.9048 -0.2964 0.2305