Crystal structure of hexacarbonyl bis(μ2-2-methoxybenzenethiolato-κ2 S)pyridine(triphenylphosphane)dirhenium(I), C43H34NO8PS2Re2
Nkoe, Pheello Isaac; Koen, Renier; Brink, Alice; Schutte-Smith, Marietjie; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 461–464; doi:10.1515/ncrs-2015-0139

data_8106908
_publ_section_title
;
 Crystal structure of hexacarbonyl bis(\m2-2-methoxybenzenethiolato-\k2
 S)pyridine(triphenylphosphane)dirhenium(I), C43H34NO8PS2Re2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              461
_journal_page_last               464
_journal_paper_doi               10.1515/ncrs-2015-0139
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C43 H34 N O8 P Re2 S2'
_chemical_formula_sum            'C43 H34 N O8 P Re2 S2'
_chemical_formula_weight         1160.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.165(8)
_cell_length_b                   19.027(11)
_cell_length_c                   18.848(14)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.62
_cell_volume                     4131(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.047
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.3429
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+3.6496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                7808
_reflns_number_total             9952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0139_suppl.cif
_cod_data_source_block           15rpn1_0ma
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106908
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n