Synthesis of Re^I^ tricarbonyl complexes with various sulfur- and oxygen-donating ligands: crystal structures of two Re^I^ dinuclear structures bridged by S atoms
Nkoe, Pheello I.; Visser, Hendrik G.; Swart, Chantel; Brink, Alice; Schutte-Smith, Marietjie; Acta Crystallographica Section C 74 (2018) 1116–1122; doi:10.1107/S205322961801207X

data_2021227
_publ_section_title
;
 Synthesis of Re^I^ tricarbonyl complexes with various sulfur- and
 oxygen-donating ligands: crystal structures of two Re^I^ dinuclear
 structures bridged by S atoms
;
_journal_coeditor_code           YP3163
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1116
_journal_page_last               1122
_journal_paper_doi               10.1107/S205322961801207X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Re2 (C4 H8 S3) (C5 H5 N) (C O)6]'
_chemical_formula_moiety         'C15 H13 N O6 Re2 S3'
_chemical_formula_sum            'C15 H13 N O6 Re2 S3'
_chemical_formula_weight         771.86
_chemical_name_systematic
<i>fac</i>-Hexacarbonyl-1\k^3^<i>C</i>,2\k^3^<i>C</i>-(pyridine-1\k<i>N</i>)[\m-2,2'-sulfanediyldi(ethanethiolato)-\k^5^1\k^2^<i>S</i>^1^,<i>S</i>^3^:2\k^3^<i>S</i>^1^,<i>S</i>^2^,<i>S</i>^3^]dirhenium(I)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.676(5)
_cell_angle_beta                 106.554(5)
_cell_angle_gamma                104.430(6)
_cell_formula_units_Z            4
_cell_length_a                   9.4460(19)
_cell_length_b                   14.885(3)
_cell_length_c                   15.910(3)
_cell_measurement_reflns_used    9367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      4.05
_cell_volume                     1945.8(7)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38894
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.966
_exptl_absorpt_coefficient_mu    12.785
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.106
_refine_diff_density_max         2.972
_refine_diff_density_min         -2.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0556P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                8040
_reflns_number_total             9417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3163sup1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 2021227--2021228.cif.'
_cod_database_code               2021227
_cod_database_fobs_code          2021227
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.344
_shelx_hkl_checksum              50367
_shelx_res_checksum              56386