Anionic Bismuth-Oxido Carboxylate Clusters with Transition Metal Countercations.
Loera Fernandez, Ismael I.; Donaldson, Samantha L.; Schipper, Desmond E.; Andleeb, Sohaila; Whitmire, Kenton H.; Inorganic chemistry 55 (2016) 11560–11569; doi:10.1021/acs.inorgchem.6b02092

data_4349192
_publ_section_title
;
 Anionic Bismuth-Oxido Carboxylate Clusters with Transition Metal
 Countercations.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11560
_journal_page_last               11569
_journal_paper_doi               10.1021/acs.inorgchem.6b02092
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C42 H66 Bi6 F36 N6 Ni3 O64'
_chemical_formula_weight         3793.01
_chemical_name_systematic
;
Tris(bis(acetonitrile)-tetraaqua nickel (II))-tetrakis(\m~3~-oxo)-tetrakis(\m~3~-hydroxo) dodecakis(\m-\k^1^:\k^1^trifluoroacetato) hexakisbismuth water solvate
;
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_Hall           '-P 2 2 3'
_space_group_name_H-M_alt        'P m -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.906(2)
_cell_length_b                   14.906(2)
_cell_length_c                   14.906(2)
_cell_measurement_reflns_used    10836
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      2.4
_cell_volume                     3311.9(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
SCXMini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28517
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.924
_diffrn_reflns_theta_min         2.367
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    8.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Pale Blue-Green'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       'Square Blocks'
_exptl_crystal_F_000             1778
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.455
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       0.0031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0707P)^2^+6.2691P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1994
_reflns_number_total             2103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02092_si_002.cif
_cod_data_source_block           NiBi6
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3312.1(15)
_cod_database_code               4349192
_shelx_estimated_absorpt_t_min   0.484
_shelx_estimated_absorpt_t_max   0.676
_shelxl_version_number           2013-2
_shelx_res_checksum              86658
_shelx_hkl_checksum              18092