Pb~2.63~Cd~2~V~3~O~12~, a cation-deficient garnet-type vanadate
Alexander A. Tsirlin; Evgeny V. Dikarev; Yuri A. Velikodny; Roman V. Shpanchenko; Evgeny V. Antipov; Acta Crystallographica Section C 63 (2007) i40–i42; doi:10.1107/S0108270107021233

data_2016017
_publ_section_title
;
 Pb~2.63~Cd~2~V~3~O~12~, a cation-deficient garnet-type vanadate
;
_journal_coeditor_code           BC3044
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i40
_journal_page_last               i42
_journal_paper_doi               10.1107/S0108270107021233
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Pb2.63 Cd2 V3 O12'
_chemical_formula_moiety         'Cd2 O12 Pb2.63 V3'
_chemical_formula_sum            'Cd2 O12 Pb2.63 V3'
_chemical_formula_weight         1114.553
_chemical_name_common            'lead cadmium vanadate garnet'
_chemical_name_systematic
;
lead cadmium vanadium oxide
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1857(5)
_cell_length_b                   13.1857(5)
_cell_length_c                   13.1857(5)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.79
_cell_volume                     2292.50(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'program (reference)?'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8263
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    44.436
_exptl_absorpt_correction_T_max  0.3491
_exptl_absorpt_correction_T_min  0.1252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Bruker, 1997)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent, irregular shape'
_exptl_crystal_F_000             3810
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0267P)^2^+28.7753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                193
_reflns_number_total             240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3044.cif
_cod_data_source_block           I
_cod_database_code               2016017
_cod_database_fobs_code          2016017