Labile Degree of Disorder in Bismuth-Oxophosphate Compounds: Illustration through Three New Structural Types.
Aliev, A.; Endara, D.; Huvé, M; Colmont, M.; Roussel, P.; Delevoye, L.; Tran, T. T.; Halasyamani, P. S.; Mentré, O; Inorganic chemistry 53 (2014) 861–871; doi:10.1021/ic402930d

data_4337115
_publ_section_title
;
 Labile Degree of Disorder in Bismuth-Oxophosphate Compounds: Illustration
 through Three New Structural Types.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              861
_journal_page_last               871
_journal_paper_doi               10.1021/ic402930d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Bi3.56 K1.319 O11 P2'
_chemical_formula_weight         1033.5
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7008(2)
_cell_length_b                   13.7008(2)
_cell_length_c                   5.66330(10)
_cell_measurement_temperature    293
_cell_volume                     1063.07(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            32075
_diffrn_reflns_theta_full        37.15
_diffrn_reflns_theta_max         37.62
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    59.635
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.2589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker (2002). Bruker AXS Inc.'
_exptl_crystal_density_diffrn    6.4552
_exptl_crystal_F_000             1754
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.051
_refine_diff_density_max         3.29
_refine_diff_density_min         -2.80
_refine_ls_abs_structure_details
'  1126 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       1800(40)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.20
_refine_ls_goodness_of_fit_ref   3.42
_refine_ls_number_constraints    10
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.0357
_refine_ls_shift/su_mean         0.0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                2261
_reflns_number_total             2677
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic402930d_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     'P -4;2n'
_cod_database_code               4337115