[Bi12Ni7(CO)4](4-): Aggregation of Intermetalloid Clusters by Their Thermal Deligation and Oxidation.
Perla, Luis G.; Sevov, Slavi C.; Inorganic chemistry 54 (2015) 8401–8405; doi:10.1021/acs.inorgchem.5b01101

data_4346255
_publ_section_title
;
 [Bi12Ni7(CO)4](4-): Aggregation of Intermetalloid Clusters by Their
 Thermal Deligation and Oxidation.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8401
_journal_page_last               8405
_journal_paper_doi               10.1021/acs.inorgchem.5b01101
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '(C18 H36 N2 O6 K)4, Bi12 Ni7 C4 O4'
_chemical_formula_sum            'C76 H144 Bi12 K4 N8 Ni7 O28'
_chemical_formula_weight         4692.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 118.0610(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7319(17)
_cell_length_b                   25.995(3)
_cell_length_c                   16.6477(19)
_cell_measurement_temperature    120(2)
_cell_volume                     6007.8(12)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX-II v2013-10.0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'XP (Bruker, 2014)'
_computing_publication_material
;
CIFTAB (Sheldrick, 2012)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            17688
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.297
_diffrn_reflns_theta_min         1.470
_exptl_absorpt_coefficient_mu    18.770
_exptl_absorpt_correction_T_max  0.2660
_exptl_absorpt_correction_T_min  0.1361
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_description       rod
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.102
_refine_diff_density_max         4.998
_refine_diff_density_min         -3.213
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11565
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0527P)^2^+202.2022P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7669
_reflns_number_total             11565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01101_si_002.cif
_cod_data_source_block           start1_b
_cod_original_cell_volume        6007.7(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346255
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.250
_shelxl_version_number           2012-9
_shelx_res_checksum              59542
_shelx_hkl_checksum              85352