μ<sub>3</sub>-Chlorido-μ<sub>2</sub>-chlorido-(μ<sub>3</sub>-pyrrolidine-1-carbo-dithio-ato-κ<sup>4</sup><i>S</i>:<i>S</i>,<i>S</i>':<i>S</i>')tris-[(tri-ethyl-phosphane-κ<i>P</i>)copper(I)]: crystal structure and Hirshfeld surface analysis.
Tan, Yi Jiun; Yeo, Chien Ing; Halcovitch, Nathan R.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 720–725; doi:10.1107/S2056989017005382

data_2311370
_publ_section_title
;
 \m<sub>3</sub>-Chlorido-\m<sub>2</sub>-chlorido-(\m<sub>3</sub>-pyrrolidine-1-carbo-dithio-ato-\k<sup>4</sup><i>S</i>:<i>S</i>,<i>S</i>':<i>S</i>')tris-[(tri-ethyl-phosphane-\k<i>P</i>)copper(I)]:
 crystal structure and Hirshfeld surface analysis.
;
_journal_coeditor_code           HB7670
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              720
_journal_page_last               725
_journal_paper_doi               10.1107/S2056989017005382
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu3 (C5 H8 N S2) Cl2 (C6 H15 P)3]'
_chemical_formula_moiety         'C23 H53 Cl2 Cu3 N P3 S2'
_chemical_formula_sum            'C23 H53 Cl2 Cu3 N P3 S2'
_chemical_formula_weight         762.21
_chemical_name_systematic
\m~3~-Chlorido-\m~2~-chlorido-(\m~3~-pyrrolidine-1-carbodithioato-\k^4^<i>S</i>:<i>S</i>,<i>S</i>':<i>S</i>')tris[(triethylphosphane-\k<i>P</i>)copper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.607(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6489(2)
_cell_length_b                   31.7578(4)
_cell_length_c                   10.7212(2)
_cell_measurement_reflns_used    16968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3010
_cell_measurement_theta_min      2.7640
_cell_volume                     3436.24(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4607
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent 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  0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34566
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.608
_diffrn_reflns_theta_min         2.783
_exptl_absorpt_coefficient_mu    6.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.794
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0334P)^2^+3.4591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                6699
_reflns_number_total             7186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7670sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311370
_shelx_estimated_absorpt_t_min   0.373
_shelx_estimated_absorpt_t_max   0.687
_shelx_hkl_checksum              4837
_shelx_res_checksum              96514