[Bi7M3(CO)3]2- (M = Co, Rh): A New Prototype of 10-vertex Deltahedral Hybrids From Unprecedented Polycyclic η5−coordination addition of Bi73- and trimetallic fragments†
Li, Zhenyu; Dan, Ouyang; Xu, Li; Chemical Communications  (2019) –; doi:10.1039/C9CC03079D

data_7123452
_publ_section_title
;
 [Bi7M3(CO)3]2- (M = Co, Rh): A New Prototype of 10-vertex Deltahedral
 Hybrids From Unprecedented Polycyclic \h5&#x2212;coordination addition of
 Bi73- and trimetallic fragments&#x2020;
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03079D
_journal_year                    2019
_chemical_formula_sum            'C46 H80 Bi7 Co3 K2 N4 O15'
_chemical_formula_weight         2646.99
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-13 deposited with the CCDC.    2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.458(2)
_cell_angle_beta                 99.3650(10)
_cell_angle_gamma                117.5120(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1230(5)
_cell_length_b                   14.1602(6)
_cell_length_c                   21.3908(9)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.64
_cell_volume                     3345.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46504
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    19.242
_exptl_absorpt_correction_T_max  0.0502
_exptl_absorpt_correction_T_min  0.0085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.628
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.896
_refine_diff_density_min         -2.764
_refine_diff_density_rms         0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12205
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0600P)^2^+28.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11097
_reflns_number_total             12205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03079d2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7123452
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.086
_shelx_estimated_absorpt_t_max   0.446
_shelx_res_checksum              42345
_shelx_hkl_checksum              10929