A Novel Heterometallic μ9-Boride Cluster: Synthesis and Structural Characterization of [(η(5)-C5Me5Rh)2{Co6(CO)12}(μ-H)(BH)B].
Roy, Dipak Kumar; Barik, Subrat Kumar; Mondal, Bijan; Varghese, Babu; Ghosh, Sundargopal; Inorganic chemistry 53 (2014) 667–669; doi:10.1021/ic4021178

data_4337127
_publ_section_title
;
 A Novel Heterometallic \m9-Boride Cluster: Synthesis and Structural
 Characterization of [(\h(5)-C5Me5Rh)2{Co6(CO)12}(\m-H)(BH)B].
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              667
_journal_page_last               669
_journal_paper_doi               10.1021/ic4021178
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'0.555(C32 H31 B2 O12 Co6 Rh2), 0.445(C30 H31 B2 O10 Co4 Rh2)'
_chemical_formula_sum            'C31.13 H31 B2 Co5.11 O11.13 Rh2'
_chemical_formula_weight         1111.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.770(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5552(4)
_cell_length_b                   10.32660(10)
_cell_length_c                   17.3114(3)
_cell_measurement_reflns_used    5345
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.5
_cell_volume                     3669.53(11)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2179
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.223
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+100.5691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                3151
_reflns_number_total             3231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4021178_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        3669.53(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337127