Experimental Study of Reductive Elimination of H2from Rhodium Hydride Species
Inoki, Daisuke; Matsumoto, Takahiro; Nakai, Hidetaka; Ogo, Seiji; Organometallics 31 (2012) 2996–; doi:10.1021/om2009759

data_4077893
_publ_section_title
;
 Experimental Study of Reductive Elimination of H2from Rhodium Hydride
 Species
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2996
_journal_paper_doi               10.1021/om2009759
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C38 H31 F6 N9 O6 Rh2 S2'
_chemical_formula_weight         1093.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.00(2)
_cell_angle_beta                 63.64(2)
_cell_angle_gamma                61.90(2)
_cell_formula_units_Z            2
_cell_length_a                   13.632(2)
_cell_length_b                   13.727(1)
_cell_length_c                   14.1396(8)
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      7.5
_cell_volume                     2053.7(6)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      123.2
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.9464
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1092.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8906
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.01100(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                6368
_reflns_number_total             8906
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om2009759_si_001.cif
_cod_data_source_block           '_Rh_low_valent_tetramer'
_cod_original_cell_volume        2053.7(3)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C38 H31 F6 N9 O6 Rh2 S2 '
_cod_database_code               4077893