Heterolytic H2 activation on a carbene-ligated rhodathiaborane promoted by isonido-nido cage opening
Beatriz Calvo; Ramon Macias; Victor Polo; Maria Jose Artigas; Fernando J. Lahoz; Luis A. Oro; Chem.Commun. 49 (2013) 9863–; doi:10.1039/c3cc45880f

data_7109910
_publ_section_title
;
 Heterolytic H2 activation on a carbene-ligated rhodathiaborane promoted
 by isonido-nido cage opening
;
_journal_name_full               Chem.Commun.
_journal_page_first              9863
_journal_paper_doi               10.1039/c3cc45880f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C23 H32.50 B9 N2 P Rh S'
_chemical_formula_sum            'C23 H32.5 B9 N2 P Rh S'
_chemical_formula_weight         600.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 117.7160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.565(5)
_cell_length_b                   18.761(7)
_cell_length_c                   13.508(5)
_cell_measurement_reflns_used    3698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.515
_cell_measurement_theta_min      2.762
_cell_volume                     2818.9(19)
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29436
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.695
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+3.7004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4524
_reflns_number_total             6787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45880f.txt
_cod_data_source_block           fjl151d
_cod_original_cell_volume        2818.8(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H32.50 B9 N2 P Rh S'
_cod_database_code               7109910