Theoretical and Experimental Investigations on Hypoelectronic Heterodimetallaboranes of Group 6 Transition Metals
Bellie Sundaram Krishnamoorthy; Arunabha Thakur; Kiran Kumar Varma Chakrahari; Shubhankar Kumar Bose; Paul Hamon; Thierry Roisnel; Samia Kahlal; Sundargopal Ghosh; Jean-François Halet; Inorganic Chemistry 51 (2012) 10375–10383; doi:10.1021/ic301571e

data_4330515
_publ_section_title
;
 Theoretical and Experimental Investigations on Hypoelectronic
 Heterodimetallaboranes of Group 6 Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10375
_journal_page_last               10383
_journal_paper_doi               10.1021/ic301571e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C80 H132 B15 Cl3 Mo13 '
_chemical_formula_sum            'C80 H132 B15 Cl3 Mo13'
_chemical_formula_weight         2609.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.900(3)
_cell_length_b                   21.774(4)
_cell_length_c                   16.047(3)
_cell_measurement_reflns_used    2486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.6
_cell_volume                     5206.2(17)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19036
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+22.6804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                3748
_reflns_number_total             4580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301571e_si_002_1.cif
_cod_data_source_block           shelxl1
_cod_original_cell_volume        5206.2(18)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               4330515