[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_7123451
_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 K2 N4 O15 Rh3'
_chemical_formula_weight         2778.93
_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                99.2063(16)
_cell_angle_beta                 99.6216(19)
_cell_angle_gamma                117.2904(13)
_cell_formula_units_Z            2
_cell_length_a                   13.1779(6)
_cell_length_b                   14.2193(5)
_cell_length_c                   21.4955(11)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.3
_cell_volume                     3398.0(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.986
_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  0.0535
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29882
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.696
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    18.941
_exptl_absorpt_correction_T_max  0.0443
_exptl_absorpt_correction_T_min  0.0096
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.335
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12751
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0557
_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^)+(0.1000P)^2^+0.1380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10465
_reflns_number_total             12751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03079d2.cif
_cod_data_source_block           a
_cod_database_code               7123451
_shelx_shelxl_version_number     2016/6
_exptl_absorpt_special_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_shelx_res_checksum              95971
_shelx_hkl_checksum              32039