Cluster Expansion Reactions of Group 6 and 8 Metallaboranes Using Transition Metal Carbonyl Compounds of Groups 7-9
K. Geetharani; Shubhankar Kumar Bose; Satyanarayan Sahoo; Babu Varghese; Shaikh M. Mobin; Sundargopal Ghosh; Inorganic Chemistry 50 (2011) 5824–5832; doi:10.1021/ic200802c

data_4325458
_publ_section_title
;
 Cluster Expansion Reactions of Group 6 and 8 Metallaboranes Using
 Transition Metal Carbonyl Compounds of Groups 7-9
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5824
_journal_page_last               5832
_journal_paper_doi               10.1021/ic200802c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C22 H30 O2 Ru2'
_chemical_formula_weight         528.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.4460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2377(3)
_cell_length_b                   15.2598(6)
_cell_length_c                   10.1424(4)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.49
_cell_volume                     1068.66(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0182
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                2390
_reflns_number_total             2651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200802c_si_001_6.cif
_cod_data_source_block           new
_cod_database_code               4325458