A new anion-deficient fluorite-related superstructure of Bi 28 V 8 O 62
Đorđević, T.; Karanović, Lj.; Journal of Solid State Chemistry 220 (2014) 259–269; doi:10.1016/j.jssc.2014.09.010

data_1562210
_publ_section_title
;
 A new anion-deficient fluorite-related superstructure of Bi 28 V 8 O 62
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              259
_journal_page_last               269
_journal_paper_doi               10.1016/j.jssc.2014.09.010
_journal_volume                  220
_journal_year                    2014
_chemical_formula_sum            'Bi14 O31 V4'
_chemical_formula_weight         3625.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 108.405(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7420(4)
_cell_length_b                   5.4039(2)
_cell_length_c                   25.1993(9)
_cell_measurement_reflns_used    17280
_cell_measurement_temperature    293(2)
_cell_volume                     1517.17(10)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'NONIUS (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski <i>et al</i>., 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al</i>., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f + \w  scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14776
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         1.828
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    82.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al</i>., 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    7.936
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.070
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0021P)^2^+30.6504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2382
_reflns_number_total             2778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2014-220-259.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1562210
_shelx_estimated_absorpt_t_min   0.084
_shelx_estimated_absorpt_t_max   0.494
_shelxl_version_number           2013-4
_shelx_res_checksum              58831
_shelx_hkl_checksum              92447