[<i>N</i>,<i>N</i>-Bis(2-hydroxyethyl)dithiocarbamato-<i>S</i>]bis(triphenylphosphine-<i>P</i>)copper(I) triphenylphosphine solvate
Jian, Fangfang; Bei, Fengli; Lu, Lude; Yang, Xujie; Wang, Xin; Razak, Ibrahim Abdul; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Acta Crystallographica Section C 56 (2000) e288–e289; doi:10.1107/S0108270100007873

data_2011165
_publ_section_title
;[<i>N</i>,<i>N</i>-Bis(2-hydroxyethyl)dithiocarbamato-<i>S</i>]bis(triphenylphosphine-<i>P</i>)copper(I)
 triphenylphosphine solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e288
_journal_page_last               e289
_journal_paper_doi               10.1107/S0108270100007873
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Cu (C5 H10 N O2 S2) (C18 H15 P)2], C18 H15 P1'
_chemical_formula_moiety         'C41 H40 Cu N O2 P2 S2, C18 H15 P'
_chemical_formula_sum            'C59 H55 Cu N O2 P3 S2'
_chemical_formula_weight         1030.61
_chemical_name_systematic
;
N,N-bis(2-hydroxyethyl)dithiocarbamatobis(triphenylphosphine) Copper(I)
Triphenylphosphine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.5120(10)
_cell_angle_beta                 103.1770(10)
_cell_angle_gamma                116.8010(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2892(4)
_cell_length_b                   13.1612(5)
_cell_length_c                   19.3696(7)
_cell_measurement_reflns_used    7234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.11
_cell_volume                     2650.47(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .065
_diffrn_reflns_av_sigmaI/netI    .152
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18118
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .624
_exptl_absorpt_correction_T_max  .918
_exptl_absorpt_correction_T_min  .788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .14
_refine_diff_density_max         .44
_refine_diff_density_min         -.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .86
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         11791
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      .86
_refine_ls_R_factor_all          .128
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0271P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .139
_reflns_number_gt                5663
_reflns_number_total             11791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0313.cif
_cod_data_source_block           I
_cod_original_cell_volume        2650.47(16)
_cod_database_code               2011165
_cod_database_fobs_code          2011165