Terminal alkyne insertion into a thiolate-bridged dirhodium hydride complex derived from heterolytic cleavage of H<sub>2</sub>.
Zhao, Xiangyu; Yang, Dawei; Zhang, Yahui; Wang, Baomin; Qu, Jingping; Chemical communications (Cambridge, England) 54 (2018) 11112–11115; doi:10.1039/c8cc05738a

data_7122227
_publ_section_title
;
 Terminal alkyne insertion into a thiolate-bridged dirhodium hydride
 complex derived from heterolytic cleavage of H<sub>2</sub>.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11112
_journal_page_last               11115
_journal_paper_doi               10.1039/c8cc05738a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C27 H36 B Cl3 F4 Rh2 S2'
_chemical_formula_weight         823.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-01 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                77.0026(14)
_cell_angle_beta                 88.6155(14)
_cell_angle_gamma                88.3987(14)
_cell_formula_units_Z            2
_cell_length_a                   8.5593(7)
_cell_length_b                   13.7160(11)
_cell_length_c                   13.8176(11)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.07
_cell_volume                     1579.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14171
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.6921
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.757
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1081P)^2^+3.6424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                5037
_reflns_number_total             5414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc05738a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7122227--7122237.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7122227