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_4349194
_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            'C32 H18 Bi4 Co F30 N6 O22'
_chemical_formula_weight         2303.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.324(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.538(2)
_cell_length_b                   24.701(4)
_cell_length_c                   21.852(4)
_cell_measurement_reflns_used    17248
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      1.9
_cell_volume                     6145.5(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.936
_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  0.0736
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79090
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.023
_diffrn_reflns_theta_min         1.889
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    11.843
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Pink-orange
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_description       'Rectangular Prisms'
_exptl_crystal_F_000             4228
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.871
_refine_diff_density_min         -3.705
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.00041(3)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         20026
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+14.4331P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12716
_reflns_number_total             20026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02092_si_002.cif
_cod_data_source_block           CoMeCN_BI4
_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        6145.8(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349194
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.270
_shelxl_version_number           2013-2
_shelx_res_checksum              2617
_shelx_hkl_checksum              71240