From BiF3 to BiF3·H2O: Diverse Bi(Ⅲ) Coordination for Structural Transformation and Birefringence Regulation
Liu, Xian; Yang, Can; Wu, Qi; Sun, Juan; Liang, Fei; CrystEngComm  (2020) –; doi:10.1039/D0CE01213K

data_7241191
_publ_section_title
;
 From BiF3 to BiF3&#x00B7;H2O: Diverse Bi(&#x2162;) Coordination for
 Structural Transformation and Birefringence Regulation
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01213K
_journal_year                    2020
_chemical_formula_moiety         '0.5(Bi2 F6), 0.08(H24 O12)'
_chemical_formula_sum            'Bi F3 H2 O'
_chemical_formula_weight         284.00
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-19
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2020-08-01 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.1202(5)
_cell_length_b                   6.1202(5)
_cell_length_c                   3.6957(3)
_cell_measurement_reflns_used    1060
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      40.30
_cell_measurement_theta_min      3.84
_cell_volume                     119.883(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            801
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.677
_diffrn_reflns_theta_min         3.844
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    73.385
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.867
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.565
_refine_ls_extinction_coef       0.061(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         115
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+2.1235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                103
_reflns_number_total             115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01213k2.cif
_cod_data_source_block           201972_cdt_d1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        119.88(2)
_cod_database_code               7241191
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.051
_shelx_estimated_absorpt_t_min   0.041
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.5 times of: 
  All O(H,H) groups 
2. Uiso/Uaniso restraints and constraints 
Uanis(F1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for 
terminal atoms of 0.01 
3. Others 
 Fixed Sof: H1A(0.16667) H1B(0.16667) 
 Fixed X: O1(1) 
 Fixed Y: O1(1) 
 Fixed Z: O1(0.5) 
4.a Riding coordinates: 
 O1(H1A,H1B) 
;
_olex2_submission_special_instructions 'No special instructions were received'