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_4349196
_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            'C40 H24 Bi4 Cu2 F36 N8 O26'
_chemical_formula_weight         2679.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                104.175(4)
_cell_angle_beta                 103.337(3)
_cell_angle_gamma                90.7910(10)
_cell_formula_units_Z            1
_cell_length_a                   10.054(3)
_cell_length_b                   12.970(4)
_cell_length_c                   15.296(5)
_cell_measurement_reflns_used    6327
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      2.1
_cell_volume                     1876.5(10)
_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 0.985
_diffrn_measured_fraction_theta_max 0.911
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23663
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.898
_diffrn_reflns_theta_min         2.088
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    10.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.278
_refine_diff_density_min         -2.991
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11759
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.8026P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9923
_reflns_number_total             11759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02092_si_002.cif
_cod_data_source_block           CuMeCN_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        1876.4(10)
_cod_database_code               4349196
_shelx_estimated_absorpt_t_min   0.107
_shelx_estimated_absorpt_t_max   0.238
_shelxl_version_number           2013-2
_shelx_res_checksum              24157
_shelx_hkl_checksum              97426