A cation size effect on the framework structures in ABi<sub>2</sub>SeO<sub>3</sub>F<sub>5</sub> (A = K and Rb): first examples of alkali metal bismuth selenite fluorides.
Shi, Shuangshuang; Luo, Min; Lin, Chensheng; Ye, Ning; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6598–6604; doi:10.1039/c8dt00450a

data_7046055
_publ_section_title
;
 A cation size effect on the framework structures in
 ABi<sub>2</sub>SeO<sub>3</sub>F<sub>5</sub> (A = K and Rb): first
 examples of alkali metal bismuth selenite fluorides.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6598
_journal_page_last               6604
_journal_paper_doi               10.1039/c8dt00450a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'Bi2 F5 O3 Rb Se'
_chemical_formula_weight         725.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                88.28(3)
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
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_exptl_absorpt_coefficient_mu    57.536
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3001
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    6.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3409
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_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0589
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.3446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2688
_reflns_number_total             3409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00450a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046054--7046055.cif.
;
_cod_original_cell_volume        758.9(4)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7046055