Bi~4~Ge~3~O~12~ at the onset of pressure-induced amorphization
Grzechnik, Andrzej; Acta Crystallographica Section C 65 (2009) i63–i65; doi:10.1107/S0108270109030601

data_2017362
_publ_section_title
;
 Bi~4~Ge~3~O~12~ at the onset of pressure-induced amorphization
;
_journal_coeditor_code           SQ3206
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i63
_journal_page_last               i65
_journal_paper_doi               10.1107/S0108270109030601
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Bi4 Ge3 O12'
_chemical_formula_moiety         'Bi4 Ge3 O12'
_chemical_formula_sum            'Bi4 Ge3 O12'
_chemical_formula_weight         1245.7
_chemical_name_common            'Bismuth germanate'
_chemical_name_systematic
;
Tetrabismuth tris(germanate)
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1680(10)
_cell_length_b                   10.1680(10)
_cell_length_c                   10.1680(10)
_cell_measurement_reflns_used    1616
_cell_measurement_temperature    293
_cell_measurement_theta_max      56.45
_cell_measurement_theta_min      9.75
_cell_volume                     1051.25(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 1998)'
_computing_data_collection       'X-AREA (Stoe & Cie, 1998)'
_computing_data_reduction
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0854
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_reduction_process
;
JANA2006 (Pet\<r\'i\<cek et al., 2006)
;
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         4.91
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_exptl_absorpt_correction_T_max  0.0184
_exptl_absorpt_correction_T_min  0.0094
_exptl_absorpt_correction_type   numerical
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_refine_diff_density_max         '8.04 (1.58\%A from O1)'
_refine_diff_density_min         -5.36
_refine_ls_abs_structure_details 'Flack (1983), inversion twin model tested'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.72
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0392
_refine_ls_shift/su_mean         0.0108
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                174
_reflns_number_total             212
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sq3206.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'I -4acd;2ab;3'
_cod_database_code               2017362
_cod_database_fobs_code          2017362