data_cabep200-1b _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 Ca O8 P2' _chemical_formula_sum 'Be2 Ca O8 P2' _chemical_formula_weight 248.04 _chemical_melting_point ? _chemical_oxdiff_formula 'Ca Be2 P2 O8' 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' 'Ca' 'Ca' 0.2262 0.3064 '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 7.80918(15) _cell_length_b 8.7996(2) _cell_length_c 8.30941(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.5159(18) _cell_angle_gamma 90.00 _cell_volume 570.98(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1550 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.5230 _cell_measurement_theta_min 3.3654 _exptl_absorpt_coefficient_mu 1.666 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.88818 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour '' _exptl_crystal_density_diffrn 2.885 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description '' _exptl_crystal_F_000 488 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0128 _diffrn_reflns_av_unetI/netI 0.0213 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2241 _diffrn_reflns_theta_full 28.59 _diffrn_reflns_theta_max 28.59 _diffrn_reflns_theta_min 3.37 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 16.0087 _diffrn_measured_fraction_theta_full 0.9976 _diffrn_measured_fraction_theta_max 0.9758 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -10.00 23.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -18.0880 -99.0000 -90.0000 33 #__ type_ start__ end____ width___ exp.time_ 2 omega 21.00 51.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -18.0880 57.0000 150.0000 30 #__ type_ start__ end____ width___ exp.time_ 3 omega -93.00 -46.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -18.0880 -178.0000 90.0000 47 #__ type_ start__ end____ width___ exp.time_ 4 omega -87.00 3.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -18.0880 -57.0000 0.0000 90 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.0139765000 _diffrn_orient_matrix_UB_12 0.0393719000 _diffrn_orient_matrix_UB_13 0.0731949000 _diffrn_orient_matrix_UB_21 0.0305606000 _diffrn_orient_matrix_UB_22 0.0679950000 _diffrn_orient_matrix_UB_23 -0.0355271000 _diffrn_orient_matrix_UB_31 -0.0843845000 _diffrn_orient_matrix_UB_32 0.0180551000 _diffrn_orient_matrix_UB_33 -0.0257981000 _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 1175 _reflns_number_total 1295 _reflns_odcompleteness_completeness 99.76 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _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 0.278 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.077 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 118 _refine_ls_number_reflns 1295 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0250 _refine_ls_R_factor_gt 0.0212 _refine_ls_restrained_S_all 1.145 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.3817P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0582 _refine_ls_wR_factor_ref 0.0596 _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 Ca1 Ca 0.25600(5) 0.08568(5) 0.11330(5) 0.01323(12) Uani 1 1 d . . . P1 P 0.06081(6) 0.41782(6) 0.23779(6) 0.00965(13) Uani 1 1 d . . . P2 P 0.56124(6) 0.30184(6) -0.05883(6) 0.00960(12) Uani 1 1 d . . . Be1 Be -0.0709(3) 0.3052(3) -0.0552(3) 0.0124(5) Uani 1 1 d . . . Be2 Be 0.5700(3) -0.0777(3) 0.2674(3) 0.0130(5) Uani 1 1 d . . . O1 O 0.00430(17) 0.07397(16) 0.31307(17) 0.0131(3) Uani 1 1 d . . . O2 O 0.06407(17) 0.30668(16) 0.09695(16) 0.0120(3) Uani 1 1 d . . . O3 O 0.24086(17) 0.42136(17) 0.31548(17) 0.0136(3) Uani 1 1 d . . . O4 O -0.06241(17) 0.36722(16) 0.37127(16) 0.0120(3) Uani 1 1 d . . . O5 O 0.44339(17) -0.13684(16) 0.12228(16) 0.0125(3) Uani 1 1 d . . . O6 O 0.43197(17) 0.30887(16) 0.07924(16) 0.0123(3) Uani 1 1 d . . . O7 O 0.49769(18) 0.08930(16) 0.30804(16) 0.0129(3) Uani 1 1 d . . . O8 O 0.73870(17) 0.34471(17) -0.00104(17) 0.0137(3) 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 Ca1 0.0133(2) 0.0116(2) 0.0149(2) 0.00025(15) -0.00061(15) -0.00048(15) P1 0.0094(2) 0.0100(3) 0.0095(2) 0.00031(19) -0.00006(17) 0.00023(18) P2 0.0100(2) 0.0090(2) 0.0098(2) -0.00014(19) 0.00002(17) -0.00036(18) Be1 0.0141(12) 0.0118(12) 0.0112(11) -0.0004(10) -0.0006(9) -0.0008(10) Be2 0.0129(11) 0.0127(13) 0.0133(12) -0.0008(10) 0.0006(9) 0.0011(10) O1 0.0162(7) 0.0097(7) 0.0133(7) -0.0010(5) 0.0012(5) -0.0011(5) O2 0.0129(6) 0.0116(7) 0.0115(6) -0.0005(6) -0.0012(5) 0.0014(5) O3 0.0104(6) 0.0186(8) 0.0120(7) -0.0008(6) -0.0009(5) -0.0003(6) O4 0.0136(6) 0.0107(7) 0.0117(7) 0.0013(6) 0.0025(5) 0.0013(6) O5 0.0141(6) 0.0099(7) 0.0133(7) -0.0015(6) -0.0021(5) 0.0008(5) O6 0.0122(6) 0.0134(7) 0.0113(6) -0.0003(6) 0.0014(5) -0.0014(5) O7 0.0161(7) 0.0105(7) 0.0120(7) -0.0012(5) -0.0016(5) 0.0011(6) O8 0.0104(6) 0.0148(7) 0.0158(7) -0.0036(6) -0.0004(5) -0.0003(6) _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 Ca1 O5 2.4452(14) . ? Ca1 O5 3.1029(15) 3_655 ? Ca1 O6 2.4151(14) . ? Ca1 O7 2.4752(14) . ? Ca1 O1 2.5862(14) . ? Ca1 O2 2.4583(14) . ? Ca1 O3 2.4772(14) 4_565 ? Ca1 O4 2.4498(14) 2_545 ? P1 O1 1.5236(14) 2 ? P1 O2 1.5255(14) . ? P1 O3 1.5422(14) . ? P1 O4 1.5406(14) . ? P2 O5 1.5450(15) 3_655 ? P2 O6 1.5362(14) . ? P2 O7 1.5421(14) 4_565 ? P2 O8 1.5104(14) . ? O5 Be2 1.638(3) . ? O6 Be2 1.619(3) 2_655 ? O7 Be2 1.611(3) . ? O3 Be2 1.636(3) 2_655 ? O1 Be1 1.639(3) 4_566 ? O2 Be1 1.639(3) . ? O4 Be1 1.637(3) 4_566 ? O8 Be1 1.595(3) 1_655 ? 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 Ca1 P2 172.715(19) 2_545 . ? P1 Ca1 Be2 127.44(5) 2_545 2_655 ? P2 Ca1 Be2 49.58(5) . 2_655 ? O5 Ca1 P1 156.74(3) 3_655 2_545 ? O5 Ca1 P1 94.85(4) . 2_545 ? O5 Ca1 P2 27.16(3) 3_655 . ? O5 Ca1 P2 92.26(4) . . ? O5 Ca1 O5 71.31(5) . 3_655 ? O5 Ca1 O7 62.47(5) . . ? O5 Ca1 O1 113.99(5) . . ? O5 Ca1 O2 178.35(5) . . ? O5 Ca1 O3 91.93(5) . 4_565 ? O5 Ca1 O4 74.90(5) . 2_545 ? O5 Ca1 Be2 75.82(5) 3_655 2_655 ? O5 Ca1 Be2 116.80(5) . 2_655 ? O5 Ca1 Be2 31.51(6) . . ? O5 Ca1 Be2 74.25(6) 3_655 . ? O6 Ca1 P1 151.47(4) . 2_545 ? O6 Ca1 P2 24.20(3) . . ? O6 Ca1 O5 51.21(4) . 3_655 ? O6 Ca1 O5 108.29(5) . . ? O6 Ca1 O7 68.58(5) . . ? O6 Ca1 O1 122.97(5) . . ? O6 Ca1 O2 72.39(5) . . ? O6 Ca1 O3 85.72(5) . 4_565 ? O6 Ca1 O4 175.11(5) . 2_545 ? O6 Ca1 Be2 88.67(6) . . ? O6 Ca1 Be2 25.85(5) . 2_655 ? O7 Ca1 P1 110.29(4) . 2_545 ? O7 Ca1 P2 74.50(3) . . ? O7 Ca1 O5 80.43(4) . 3_655 ? O7 Ca1 O1 99.23(5) . . ? O7 Ca1 O3 133.05(5) . 4_565 ? O7 Ca1 Be2 59.89(5) . 2_655 ? O7 Ca1 Be2 30.97(6) . . ? O1 Ca1 P1 28.78(3) . 2_545 ? O1 Ca1 P2 146.89(3) . . ? O1 Ca1 O5 173.93(4) . 3_655 ? O1 Ca1 Be2 108.56(6) . . ? O1 Ca1 Be2 98.72(5) . 2_655 ? O2 Ca1 P1 84.95(4) . 2_545 ? O2 Ca1 P2 87.90(3) . . ? O2 Ca1 O5 108.34(4) . 3_655 ? O2 Ca1 O7 119.14(5) . . ? O2 Ca1 O1 66.45(4) . . ? O2 Ca1 O3 86.62(5) . 4_565 ? O2 Ca1 Be2 150.10(6) . . ? O2 Ca1 Be2 64.48(5) . 2_655 ? O3 Ca1 P1 110.53(3) 4_565 2_545 ? O3 Ca1 P2 67.58(3) 4_565 . ? O3 Ca1 O5 53.34(4) 4_565 3_655 ? O3 Ca1 O1 127.62(5) 4_565 . ? O3 Ca1 Be2 109.15(6) 4_565 2_655 ? O3 Ca1 Be2 115.49(6) 4_565 . ? O4 Ca1 P1 28.68(3) 2_545 2_545 ? O4 Ca1 P2 154.47(4) 2_545 . ? O4 Ca1 O5 128.14(4) 2_545 3_655 ? O4 Ca1 O7 116.31(5) 2_545 . ? O4 Ca1 O1 57.46(4) 2_545 . ? O4 Ca1 O2 104.33(5) 2_545 . ? O4 Ca1 O3 90.50(5) 2_545 4_565 ? O4 Ca1 Be2 155.91(6) 2_545 2_655 ? O4 Ca1 Be2 95.76(6) 2_545 . ? Be2 Ca1 P1 103.95(5) . 2_545 ? Be2 Ca1 P2 82.99(5) . . ? Be2 Ca1 Be2 88.35(3) . 2_655 ? Ca1 P1 Ca1 149.88(2) 2 . ? Ca1 P1 Ca1 89.492(15) 2 4_566 ? Ca1 P1 Ca1 94.038(15) . 4_566 ? O1 P1 Ca1 54.81(6) 2 2 ? O1 P1 Ca1 145.69(6) 2 . ? O1 P1 Ca1 113.66(6) 2 4_566 ? O1 P1 O2 111.91(8) 2 . ? O1 P1 O3 113.49(8) 2 . ? O1 P1 O4 104.55(8) 2 . ? O2 P1 Ca1 38.60(5) . . ? O2 P1 Ca1 128.43(5) . 2 ? O2 P1 Ca1 132.51(6) . 4_566 ? O2 P1 O3 108.22(8) . . ? O2 P1 O4 112.45(8) . . ? O3 P1 Ca1 122.91(6) . 2 ? O3 P1 Ca1 39.66(5) . 4_566 ? O3 P1 Ca1 74.91(6) . . ? O4 P1 Ca1 49.75(5) . 2 ? O4 P1 Ca1 104.53(6) . . ? O4 P1 Ca1 67.74(5) . 4_566 ? O4 P1 O3 106.11(8) . . ? O5 P2 Ca1 66.47(5) 3_655 . ? O6 P2 Ca1 40.13(5) . . ? O6 P2 O5 106.21(8) . 3_655 ? O6 P2 O7 107.54(8) . 4_565 ? O7 P2 Ca1 115.46(6) 4_565 . ? O7 P2 O5 109.42(8) 4_565 3_655 ? O8 P2 Ca1 130.92(6) . . ? O8 P2 O5 111.21(8) . 3_655 ? O8 P2 O6 111.08(8) . . ? O8 P2 O7 111.18(8) . 4_565 ? Ca1 O5 Ca1 108.69(5) . 3_655 ? P2 O5 Ca1 136.88(8) 3_655 . ? P2 O5 Ca1 86.36(6) 3_655 3_655 ? P2 O5 Be2 124.20(13) 3_655 . ? Be2 O5 Ca1 87.91(11) . 3_655 ? Be2 O5 Ca1 97.19(11) . . ? P2 O6 Ca1 115.67(8) . . ? P2 O6 Be2 128.58(13) . 2_655 ? Be2 O6 Ca1 113.57(11) 2_655 . ? P2 O7 Ca1 135.69(8) 4_566 . ? P2 O7 Be2 127.28(13) 4_566 . ? Be2 O7 Ca1 96.78(11) . . ? P1 O1 Ca1 96.41(7) 2_545 . ? P1 O1 Be1 130.52(13) 2_545 4_566 ? Be1 O1 Ca1 132.99(12) 4_566 . ? P1 O2 Ca1 118.63(7) . . ? P1 O2 Be1 125.59(13) . . ? Be1 O2 Ca1 115.08(11) . . ? P1 O3 Ca1 116.92(7) . 4_566 ? P1 O3 Be2 130.33(13) . 2_655 ? Be2 O3 Ca1 112.70(11) 2_655 4_566 ? P1 O4 Ca1 101.57(7) . 2 ? P1 O4 Be1 124.35(12) . 4_566 ? Be1 O4 Ca1 132.88(11) 4_566 2 ? O1 Be1 Ca1 111.24(12) 4_565 . ? O1 Be1 O2 106.14(15) 4_565 . ? O2 Be1 Ca1 39.71(8) . . ? O4 Be1 Ca1 66.69(9) 4_565 . ? O4 Be1 O1 109.64(16) 4_565 4_565 ? O4 Be1 O2 105.51(16) 4_565 . ? O8 Be1 Ca1 133.52(14) 1_455 . ? O8 Be1 O1 112.79(17) 1_455 4_565 ? O8 Be1 O2 112.03(16) 1_455 . ? O8 Be1 O4 110.40(16) 1_455 4_565 ? Ca1 Be2 Ca1 146.52(9) . 2_645 ? Ca1 Be2 Ca1 86.98(6) . 3_655 ? Ca1 Be2 Ca1 95.14(6) 2_645 3_655 ? O5 Be2 Ca1 63.82(10) . 3_655 ? O5 Be2 Ca1 51.30(9) . . ? O5 Be2 Ca1 100.06(12) . 2_645 ? O6 Be2 Ca1 135.62(14) 2_645 3_655 ? O6 Be2 Ca1 126.62(13) 2_645 . ? O6 Be2 Ca1 40.59(8) 2_645 2_645 ? O6 Be2 O5 111.96(17) 2_645 . ? O6 Be2 O3 110.09(16) 2_645 2_645 ? O7 Be2 Ca1 110.59(13) . 3_655 ? O7 Be2 Ca1 52.25(9) . . ? O7 Be2 Ca1 150.80(14) . 2_645 ? O7 Be2 O5 103.51(16) . . ? O7 Be2 O6 113.07(17) . 2_645 ? O7 Be2 O3 114.35(17) . 2_645 ? O3 Be2 Ca1 122.73(14) 2_645 . ? O3 Be2 Ca1 41.41(8) 2_645 3_655 ? O3 Be2 Ca1 76.02(10) 2_645 2_645 ? O3 Be2 O5 103.27(16) 2_645 . ? P2 O8 Be1 135.27(14) . 1_655 ?