Crystal structure of chlorido[1-(4-nitrophenyl)thiourea-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I)
Nimthong-Roldán, Arunpatcha; Promsuwhan, Nichakan; Puetpaiboon, Walailak; Wattanakanjana, Yupa; Acta Crystallographica Section E 73 (2017) 41–44; doi:10.1107/S2056989016019368

data_2241984
_publ_section_title
;
 Crystal structure of
 chlorido[1-(4-nitrophenyl)thiourea-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           WM5344
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              41
_journal_page_last               44
_journal_paper_doi               10.1107/S2056989016019368
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu Cl (C7 H7 N3 O2 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C43 H37 Cl Cu N3 O2 P2 S'
_chemical_formula_sum            'C43 H37 Cl Cu N3 O2 P2 S'
_chemical_formula_weight         820.74
_chemical_name_systematic
Chlorido[1-(4-nitrophenyl)thiourea-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.3394(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.69860(10)
_cell_length_b                   28.7847(4)
_cell_length_c                   11.84710(10)
_cell_measurement_reflns_used    37561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.776
_cell_measurement_theta_min      1.926
_cell_volume                     3828.28(7)
_computing_cell_refinement
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
HKL3000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
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 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37561
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.776
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SCALEPACK</i>; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.701
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10435
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0511P)^2^+0.4104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                8243
_reflns_number_total             10435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5344sup1.cif
_cod_data_source_block           I
_cod_database_code               2241984
_shelx_estimated_absorpt_t_min   0.709
_shelx_estimated_absorpt_t_max   0.853
_shelx_hkl_checksum              80205
_shelx_res_checksum              19970
_cod_database_fobs_code 2241984