Redetermination of the crystal structure of bis(μ2-di-ethyldithiocarbamato-κ3 S,S′:S;κ3 S:S: S′)-hexacarbonyl-di-rhenium(I), C16H20N2O6Re2S4
Lee, See Mun; Lo, Kong Mun; Heard, Peter J.; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 719–721; doi:10.1515/ncrs-2019-0070

data_8105830
_publ_section_title
;
 Redetermination of the crystal structure of
 bis(\m2-di-ethyldithiocarbamato-\k3 S,S&#x2032;:S;\k3 S:S:
 S&#x2032;)-hexacarbonyl-di-rhenium(I), C16H20N2O6Re2S4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              719
_journal_page_last               721
_journal_paper_doi               10.1515/ncrs-2019-0070
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C16 H20 N2 O6 Re2 S4'
_chemical_formula_sum            'C16 H20 N2 O6 Re2 S4'
_chemical_formula_weight         836.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3490(2)
_cell_length_b                   11.79920(10)
_cell_length_c                   13.33770(10)
_cell_measurement_reflns_used    10897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0490
_cell_measurement_theta_min      4.7650
_cell_volume                     2343.81(4)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14197
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.054
_diffrn_reflns_theta_max         67.054
_diffrn_reflns_theta_min         4.782
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    23.535
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.434
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0291P)^2^+4.2290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2067
_reflns_number_total             2104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0070_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2343.80(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8105830
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.476
_shelx_res_checksum              51646
_shelx_hkl_checksum              76431