Hydrogenation and Carbon-Sulfur Bond Hydrogenolysis of Benzothiophene Promoted by Re2(CO)10 and H4Re4(CO)12
Michael A. Reynolds; Ilia A. Guzei; Robert J. Angelici; Inorganic Chemistry 42 (2003) 2191–2193; doi:10.1021/ic034035m

data_4313447
_publ_section_title
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 Hydrogenation and Carbon-Sulfur Bond Hydrogenolysis of Benzothiophene
 Promoted by Re2(CO)10 and H4Re4(CO)12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2191
_journal_page_last               2193
_journal_paper_doi               10.1021/ic034035m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C34 H28 O9 Re3 S2'
_chemical_formula_weight         1203.28
_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                 96.0393(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9067(6)
_cell_length_b                   13.1464(6)
_cell_length_c                   21.4224(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3614.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7303
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    10.188
_exptl_absorpt_correction_T_max  0.3510
_exptl_absorpt_correction_T_min  0.1770
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0031P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                5121
_reflns_number_total             7303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034035msi20030114_034908.cif
_cod_data_source_block           ang31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4313447