Lead germanium oxide
Yan Xu; Liying Cheng; Guangpeng Zhou; Yanli Wang; Acta Crystallographica Section E 62 (2006) i135–i137; doi:10.1107/S1600536806017697

data_2209159
_publ_section_title
;
 Lead germanium oxide
;
_journal_coeditor_code           FI2002
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i135
_journal_page_last               i137
_journal_paper_doi               10.1107/S1600536806017697
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ge O3 Pb'
_chemical_formula_weight         327.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.4560(2)
_cell_angle_beta                 113.4560(2)
_cell_angle_gamma                113.4560(2)
_cell_formula_units_Z            6
_cell_length_a                   9.3282(2)
_cell_length_b                   9.3282(2)
_cell_length_c                   9.3282(2)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.61
_cell_volume                     512.430(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2654
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    57.816
_exptl_absorpt_correction_T_max  0.2759
_exptl_absorpt_correction_T_min  0.2057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    6.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.402
_refine_diff_density_min         -3.491
_refine_ls_extinction_coef       0.0022(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         628
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.19
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.050
_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^)+(0.1096P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.158
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                553
_reflns_number_total             628
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2002.cif
_cod_data_source_block           I
_cod_original_cell_volume        512.428(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2209159
_cod_database_fobs_code          2209159