[<i>N</i>,<i>N</i>-Bis(2-hydroxyethyl)dithiocarbamato-κ^2^<i>S</i>,<i>S</i>']bis(triphenylphosphane-κ<i>P</i>)copper(I) chloroform monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements
Tan, Sang Loon; Yeo, Chien Ing; Heard, Peter J.; Akien, Geoffrey R.; Halcovitch, Nathan R.; Tiekink, Edward R. T.; Acta Crystallographica Section E 72 (2016) 1799–1805; doi:10.1107/S2056989016017837

data_2241948
_publ_section_title
;
 [<i>N</i>,<i>N</i>-Bis(2-hydroxyethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']bis(triphenylphosphane-\k<i>P</i>)copper(I)
 chloroform monosolvate: crystal structure, Hirshfeld surface analysis and
 solution NMR measurements
;
_journal_coeditor_code           HB7632
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1799
_journal_page_last               1805
_journal_paper_doi               10.1107/S2056989016017837
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu (C5 H5 N O2 S2) (C18 H15 P)2], C H Cl3'
_chemical_formula_moiety         'C41 H40 Cu N O2 P2 S2, C H Cl3'
_chemical_formula_sum            'C42 H41 Cl3 Cu N O2 P2 S2'
_chemical_formula_weight         887.71
_chemical_name_systematic
'[<i>N</i>,<i>N</i>-Bis(2-hydroxyethyl)dithiocarbamato-\k^2^<i>S</i>,<i>S</i>']bis(triphenylphosphane-\k<i>P</i>)copper(I) chloroform monosolvate'
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                67.747(2)
_cell_angle_beta                 87.126(2)
_cell_angle_gamma                72.826(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7271(2)
_cell_length_b                   13.5412(2)
_cell_length_c                   15.9361(3)
_cell_measurement_reflns_used    38605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      3.09
_cell_volume                     2041.92(7)
_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), <i>QMol</i> (Gans & Shalloway,
2001) 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      100.0(10)
_diffrn_detector_area_resol_mean 5.2303
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku  SuperNova,  Dual Mo at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78295
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.227
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.926
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         11363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0542P)^2^+3.7972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                10195
_reflns_number_total             11363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7632sup1.cif
_cod_data_source_block           I
_cod_database_code               2241948
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.840
_shelx_hkl_checksum              51095
_shelx_res_checksum              95658
_cod_database_fobs_code 2241948