Investigation of New Alkali Bismuth Oxosulfates and Oxophosphates with Original Topologies of Oxo-Centered Units
Lü, Minfeng; Colmont, Marie; Huvé, Marielle; De Waele, Isabelle; Terryn, Christine; Aliev, Almaz; Mentré, Olivier; Inorganic Chemistry  (2014) 141031160816001–; doi:10.1021/ic501776h

data_4341416
_publ_section_title
;
 Investigation of New Alkali Bismuth Oxosulfates and Oxophosphates with
 Original Topologies of Oxo-Centered Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141031160816001
_journal_paper_doi               10.1021/ic501776h
_journal_year                    2014
_chemical_formula_sum            'Bi8.729 K1.812 O24 P4'
_chemical_formula_weight         2402.9
_chemical_name_systematic        ' ?'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9774(15)
_cell_length_b                   13.9774(15)
_cell_length_c                   5.7846(7)
_cell_measurement_temperature    293
_cell_volume                     1130.1(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3404
_diffrn_reflns_theta_full        33.37
_diffrn_reflns_theta_max         33.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    68.427
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.2587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker (2002). Bruker AXS Inc.'
_exptl_crystal_density_diffrn    7.0591
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.062
_refine_diff_density_max         6.47
_refine_diff_density_min         -10.11
_refine_ls_extinction_coef       38(16)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.48
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_number_constraints    4
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0417
_refine_ls_shift/su_mean         0.0033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                918
_reflns_number_total             1100
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic501776h_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
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_database_code               4341416