Crystal structure of [1,3-bis(diphenylphosphanyl)propane-κ2P,P′](N,N′-dimethylthiourea-κS)(thiocyanato-κN)copper(I)
Wattanakanjana, Yupa; Nimthong-Roldán, Arunpatcha; Ratthiwan, Janejira; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m61–; doi:10.1107/S2056989015002479

data_2019859
_publ_section_title
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 Crystal structure of
 [1,3-bis(diphenylphosphanyl)propane-\k2P,P&#x2032;](N,N&#x2032;-dimethylthiourea-\kS)(thiocyanato-\kN)copper(I)
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_journal_coeditor_code           LH5751
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m61
_journal_paper_doi               10.1107/S2056989015002479
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (N C S) (C3 H8 N2 S) (C27 H26 P2)]'
_chemical_formula_moiety         'C31 H34 Cu N3 P2 S2'
_chemical_formula_sum            'C31 H34 Cu N3 P2 S2'
_chemical_formula_weight         638.21
_chemical_name_systematic
'[1,3-Bis(diphenylphosphanyl)propane-\k^2^<i>P</i>,<i>P</i>'](<i>N</i>,<i>N</i>'-dimethylthiourea-\k<i>S</i>)(thiocyanato-\k<i>N</i>)copper(I)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.022(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9727(15)
_cell_length_b                   31.971(5)
_cell_length_c                   10.2162(15)
_cell_measurement_reflns_used    986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6198
_cell_measurement_theta_min      2.8936
_cell_volume                     3060.4(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24402
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.554
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.688
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.158(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         13908
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0442P)^2^+4.2761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                12457
_reflns_number_total             13908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5751sup1.cf
_cod_data_source_block           I
_cod_database_code               2019859
_cod_database_fobs_code          2019859
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.785
_shelx_hkl_checksum              84118
_shelx_res_checksum              93175