data_babep200-5 _audit_creation_date 2013-02-14 _audit_creation_method ; Olex2 1.1 (compiled 2011.02.15 svn.r1672, GUI svn.r3494) ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '24(Ba0.0417 Be0.0833 O0.3333 P0.0833)' _chemical_formula_sum 'Ba Be2 O8 P2' _chemical_formula_weight 345.30 _chemical_melting_point ? _chemical_oxdiff_formula 'Ba 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' 'Ba' 'Ba' -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'hexagonal' _space_group_IT_number 191 _space_group_name_H-M_alt 'P 6/m m m' _space_group_name_Hall '-P 6 2' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 'x-y, x, z' 3 '-y, x-y, z' 4 '-x, -y, z' 5 '-x+y, -x, z' 6 'y, -x+y, z' 7 'x-y, -y, -z' 8 '-x, -x+y, -z' 9 'y, x, -z' 10 '-y, -x, -z' 11 '-x+y, y, -z' 12 'x, x-y, -z' 13 '-x, -y, -z' 14 '-x+y, -x, -z' 15 'y, -x+y, -z' 16 'x, y, -z' 17 'x-y, x, -z' 18 '-y, x-y, -z' 19 '-x+y, y, z' 20 'x, x-y, z' 21 '-y, -x, z' 22 'y, x, z' 23 'x-y, -y, z' 24 '-x, -x+y, z' _cell_length_a 5.02878(9) _cell_length_b 5.02878(9) _cell_length_c 7.46618(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 163.513(5) _cell_formula_units_Z 1 _cell_measurement_reflns_used 5261 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.0283 _cell_measurement_theta_min 4.6710 _exptl_absorpt_coefficient_mu 6.567 _exptl_absorpt_correction_T_max 0.809 _exptl_absorpt_correction_T_min 0.728 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) 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 colourless _exptl_crystal_density_diffrn 3.507 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 158 _exptl_crystal_size_max 0.1045 _exptl_crystal_size_mid 0.0856 _exptl_crystal_size_min 0.0719 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0459 _diffrn_reflns_av_unetI/netI 0.0098 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 7393 _diffrn_reflns_theta_full 29.09 _diffrn_reflns_theta_max 29.09 _diffrn_reflns_theta_min 4.68 _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 16.0087 _diffrn_measured_fraction_theta_full 0.9898 _diffrn_measured_fraction_theta_max 0.8889 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -31.00 29.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - -17.0725 37.0000 90.0000 60 #__ type_ start__ end____ width___ exp.time_ 2 omega 3.00 88.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 57.0000 -180.0000 85 #__ type_ start__ end____ width___ exp.time_ 3 omega 26.00 85.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 57.0000 90.0000 59 #__ type_ start__ end____ width___ exp.time_ 4 omega -6.00 90.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 77.0000 -90.0000 96 #__ type_ start__ end____ width___ exp.time_ 5 omega -40.00 45.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 -77.0000 -120.0000 85 #__ type_ start__ end____ width___ exp.time_ 6 omega -25.00 59.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 -99.0000 0.0000 84 #__ type_ start__ end____ width___ exp.time_ 7 omega -25.00 61.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 -99.0000 150.0000 86 #__ type_ start__ end____ width___ exp.time_ 8 omega 12.00 90.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 77.0000 0.0000 78 #__ type_ start__ end____ width___ exp.time_ 9 omega -43.00 55.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - -17.0725 37.0000 150.0000 98 #__ type_ start__ end____ width___ exp.time_ 10 omega -25.00 25.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - -17.0725 -99.0000 -150.0000 50 #__ type_ start__ end____ width___ exp.time_ 11 omega -53.00 45.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 -37.0000 -180.0000 98 #__ type_ start__ end____ width___ exp.time_ 12 omega -11.00 49.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 80.0000 -11.0000 60 #__ type_ start__ end____ width___ exp.time_ 13 omega -6.00 92.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 37.0000 150.0000 98 #__ type_ start__ end____ width___ exp.time_ 14 omega 35.00 95.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 178.0000 60.0000 60 #__ type_ start__ end____ width___ exp.time_ 15 omega -25.00 25.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - -17.0725 -99.0000 0.0000 50 #__ type_ start__ end____ width___ exp.time_ 16 omega -2.00 88.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 57.0000 -30.0000 90 #__ type_ start__ end____ width___ exp.time_ 17 omega -25.00 61.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 -99.0000 30.0000 86 #__ type_ start__ end____ width___ exp.time_ 18 omega -54.00 92.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 0.0000 -180.0000 146 #__ type_ start__ end____ width___ exp.time_ 19 omega -54.00 92.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 0.0000 -150.0000 146 #__ type_ start__ end____ width___ exp.time_ 20 omega -25.00 61.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 -99.0000 -30.0000 86 #__ type_ start__ end____ width___ exp.time_ 21 omega -54.00 92.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 0.0000 -90.0000 146 #__ type_ start__ end____ width___ exp.time_ 22 omega -54.00 38.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 0.0000 -60.0000 92 #__ type_ start__ end____ width___ exp.time_ 23 omega -54.00 92.00 1.0000 2.6500 omega____ theta____ kappa____ phi______ frames - 19.4162 0.0000 -120.0000 146 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 -0.1129039000 _diffrn_orient_matrix_UB_12 -0.1516241000 _diffrn_orient_matrix_UB_13 0.0240061000 _diffrn_orient_matrix_UB_21 0.0345071000 _diffrn_orient_matrix_UB_22 -0.0569494000 _diffrn_orient_matrix_UB_23 -0.0782652000 _diffrn_orient_matrix_UB_31 0.1121658000 _diffrn_orient_matrix_UB_32 -0.0169131000 _diffrn_orient_matrix_UB_33 0.0482395000 _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 120 _reflns_number_total 120 _reflns_odcompleteness_completeness 98.98 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _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 0.869 _refine_diff_density_min -1.774 _refine_diff_density_rms 0.153 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.188 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 12 _refine_ls_number_reflns 120 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0210 _refine_ls_R_factor_gt 0.0210 _refine_ls_restrained_S_all 1.188 _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^)+(0.0175P)^2^+1.1109P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.0501 _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 none _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 Ba1 Ba 1.0000 1.0000 1.0000 0.0086(3) Uani 1 24 d S . . P1 P 0.3333 0.6667 0.7075(3) 0.0075(5) Uani 0.50 6 d SP . . O1 O 0.3333 0.6667 0.5000 0.0141(14) Uani 1 12 d S . . O2 O 0.5000 0.5000 0.7871(5) 0.0245(10) Uani 1 4 d S . . Be1 Be 0.3333 0.6667 0.7075(3) 0.0075(5) Uani 0.50 6 d SP . . 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 Ba1 0.0085(3) 0.0085(3) 0.0087(4) 0.000 0.000 0.00426(15) P1 0.0079(8) 0.0079(8) 0.0068(10) 0.000 0.000 0.0040(4) O1 0.012(2) 0.012(2) 0.018(3) 0.000 0.000 0.0061(10) O2 0.043(2) 0.043(2) 0.0091(14) 0.000 0.000 0.038(2) Be1 0.0079(8) 0.0079(8) 0.0068(10) 0.000 0.000 0.0040(4) _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 Ba1 O2 2.9746(19) 13_667 ? Ba1 O2 2.9746(18) 2_665 ? Ba1 O2 2.9746(19) 13_777 ? Ba1 O2 2.9746(19) 1_665 ? Ba1 O2 2.9746(18) 14_667 ? Ba1 O2 2.9746(18) 2_655 ? Ba1 O2 2.9746(19) 15_667 ? Ba1 O2 2.9746(19) 3_765 ? Ba1 O2 2.9746(18) 14_677 ? Ba1 O2 2.9746(19) 15_567 ? Ba1 O2 2.9746(19) 3_665 ? Ba1 O2 2.9746(19) . ? P1 O1 1.549(2) . ? P1 O2 1.5687(15) . ? P1 O2 1.5687(15) 3_665 ? P1 O2 1.5687(15) 2 ? 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 O2 Ba1 O2 130.00(3) 13_667 2_665 ? O2 Ba1 O2 180.00(11) . 13_777 ? O2 Ba1 O2 64.60(11) 14_677 2_665 ? O2 Ba1 O2 85.89(8) 15_567 2_665 ? O2 Ba1 O2 94.12(8) . 3_765 ? O2 Ba1 O2 50.00(3) 14_667 15_667 ? O2 Ba1 O2 85.88(8) 1_665 15_667 ? O2 Ba1 O2 130.00(3) 3_665 13_777 ? O2 Ba1 O2 115.40(11) 13_667 13_777 ? O2 Ba1 O2 50.00(3) 14_677 13_777 ? O2 Ba1 O2 50.00(3) 3_665 2_665 ? O2 Ba1 O2 85.89(8) 3_665 14_677 ? O2 Ba1 O2 94.11(8) 15_567 13_777 ? O2 Ba1 O2 94.11(8) 3_665 2_655 ? O2 Ba1 O2 50.00(3) . 2_655 ? O2 Ba1 O2 85.89(8) 2_665 13_777 ? O2 Ba1 O2 115.40(11) 3_665 3_765 ? O2 Ba1 O2 130.00(3) 13_667 3_765 ? O2 Ba1 O2 180.0 3_665 15_667 ? O2 Ba1 O2 115.40(11) 15_567 15_667 ? O2 Ba1 O2 94.11(8) 2_665 3_765 ? O2 Ba1 O2 85.88(8) 14_667 3_765 ? O2 Ba1 O2 50.00(3) 1_665 3_765 ? O2 Ba1 O2 64.60(11) 15_667 3_765 ? O2 Ba1 O2 130.00(3) 14_677 3_765 ? O2 Ba1 O2 130.00(3) 2_665 15_667 ? O2 Ba1 O2 94.11(8) 13_667 15_667 ? O2 Ba1 O2 94.11(8) 14_677 15_667 ? O2 Ba1 O2 180.0 15_567 3_765 ? O2 Ba1 O2 85.88(8) 13_777 3_765 ? O2 Ba1 O2 50.00(3) 2_655 3_765 ? O2 Ba1 O2 85.89(8) 2_655 15_667 ? O2 Ba1 O2 50.00(3) 13_777 15_667 ? O2 Ba1 O2 64.60(11) 13_777 1_665 ? O2 Ba1 O2 130.00(3) 13_777 2_655 ? O2 Ba1 O2 115.40(11) 2_665 2_655 ? O2 Ba1 O2 85.89(8) 13_667 2_655 ? O2 Ba1 O2 130.00(3) 1_665 14_667 ? O2 Ba1 O2 64.60(11) 2_655 14_667 ? O2 Ba1 O2 94.11(8) 13_777 14_667 ? O2 Ba1 O2 180.00(11) 2_665 14_667 ? O2 Ba1 O2 180.0 13_667 1_665 ? O2 Ba1 O2 85.89(8) 14_677 1_665 ? O2 Ba1 O2 130.00(3) 15_567 1_665 ? O2 Ba1 O2 94.11(8) 3_665 1_665 ? O2 Ba1 O2 180.00(11) 14_677 2_655 ? O2 Ba1 O2 130.00(3) 15_567 2_655 ? O2 Ba1 O2 115.40(11) . 1_665 ? O2 Ba1 O2 50.00(3) 2_665 1_665 ? O2 Ba1 O2 130.00(3) . 15_667 ? O2 Ba1 O2 50.00(3) 15_567 14_677 ? O2 Ba1 O2 94.12(8) . 2_665 ? O2 Ba1 O2 94.11(8) 14_677 13_667 ? O2 Ba1 O2 50.00(3) 15_567 13_667 ? O2 Ba1 O2 130.00(3) . 14_677 ? O2 Ba1 O2 64.60(11) 3_665 15_567 ? O2 Ba1 O2 85.89(8) . 15_567 ? O2 Ba1 O2 50.00(3) . 3_665 ? O2 Ba1 O2 130.00(3) 3_665 14_667 ? O2 Ba1 O2 85.89(8) . 14_667 ? O2 Ba1 O2 94.11(8) 2_655 1_665 ? O2 Ba1 O2 50.00(3) 13_667 14_667 ? O2 Ba1 O2 85.89(8) 3_665 13_667 ? O2 Ba1 O2 64.60(11) . 13_667 ? O2 Ba1 O2 94.11(8) 15_567 14_667 ? O2 Ba1 O2 115.40(11) 14_677 14_667 ? O1 P1 O2 112.27(14) . . ? O1 P1 O2 112.27(14) . 2 ? O1 P1 O2 112.27(14) . 3_665 ? O2 P1 O2 106.53(15) 3_665 . ? O2 P1 O2 106.53(15) 2 . ? O2 P1 O2 106.53(15) 2 3_665 ? 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 2 1 -9 0.0493 1.9892 1.0030 -8.9876 -0.5924 0.7149 -0.2274 1 -4 -9 0.0518 0.9922 -3.9933 -8.9835 0.2778 0.9648 -0.2545 -7 3 -1 0.0242 -6.9889 3.0000 -0.9943 0.3103 -0.3342 -0.8826 -4 -3 2 0.0441 -3.9906 -2.9979 2.0021 0.9532 -0.1237 -0.3003 -1 3 -9 0.0500 -1.0058 3.0023 -8.9864 -0.5574 0.4976 -0.5971 -1 0 -10 0.0489 -1.0059 0.0049 -9.9828 -0.1268 0.7463 -0.5945 -3 0 9 0.0462 -2.9877 -0.0035 8.9878 0.5536 -0.8063 0.0985 -4 0 -8 0.0469 -3.9989 0.0046 -7.9835 0.2591 0.4866 -0.8337 6 -2 6 0.0399 5.9943 -2.0028 5.9863 -0.2294 -0.1476 0.9950 -1 6 -2 0.0353 -1.0011 5.9970 -1.9998 -0.8443 -0.2196 -0.3102 0 4 -8 0.0455 -0.0071 4.0009 -7.9895 -0.7976 0.3972 -0.4539 2 -6 -2 0.0290 1.9963 -5.9954 -1.9946 0.6358 0.5664 0.2291 1 -7 -2 0.0263 0.9983 -6.9944 -1.9931 0.9000 0.5888 0.1341 4 -2 -9 0.0541 3.9863 -1.9953 -8.9874 -0.3633 0.9546 0.0473 -2 6 5 0.0429 -1.9940 5.9940 4.9896 -0.5639 -0.8007 -0.0843 2 -7 0 0.0363 1.9980 -6.9956 0.0028 0.8352 0.4671 0.3426