Crystal structure of bis(μ 2-pyrrolidine-1-carbodithioato-κ 3 S,S′:S;κ 3 S:S:S′)-bis(tricyclohexylphosphane-P)-di-copper(I), C46H82Cu2N2P2S4
Tan, Yi Jiun; Yeo, Chien Ing; Halcovitch, Nathan R.; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 513–515; doi:10.1515/ncrs-2017-0406

data_8106200
_publ_section_title
;
 Crystal structure of bis(\m 2-pyrrolidine-1-carbodithioato-\k 3
 S,S&#x2032;:S;\k 3
 S:S:S&#x2032;)-bis(tricyclohexylphosphane-P)-di-copper(I),
 C46H82Cu2N2P2S4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              513
_journal_page_last               515
_journal_paper_doi               10.1515/ncrs-2017-0406
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C46 H82 Cu2 N2 P2 S4'
_chemical_formula_sum            'C46 H82 Cu2 N2 P2 S4'
_chemical_formula_weight         980.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.3210(10)
_cell_angle_beta                 106.3080(10)
_cell_angle_gamma                99.312(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6189(2)
_cell_length_b                   12.2846(2)
_cell_length_c                   18.1744(2)
_cell_measurement_reflns_used    28593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3350
_cell_measurement_theta_min      2.5490
_cell_volume                     2415.65(7)
_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-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4607
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40039
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.647
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+1.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9554
_reflns_number_total             10075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0406_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106200
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.495
_shelx_estimated_absorpt_t_max   0.804
_shelx_res_checksum              76806
_shelx_hkl_checksum              36605