Iodido[1-(propan-2-ylidene)thiosemicarbazide-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I)
Wattanakanjana, Yupa; Pakawatchai, Chaveng; Saithong, Saowanit; Piboonphon, Prapaporn; Nimthong, Ruthairat; Acta Crystallographica Section E 68 (2012) m1417–m1418; doi:10.1107/S1600536812044066

data_2236751
_publ_section_title
;
 Iodido[1-(propan-2-ylidene)thiosemicarbazide-\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           ZB2025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1417
_journal_page_last               m1418
_journal_paper_doi               10.1107/S1600536812044066
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu I (C4 H9 N3 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H39 Cu I N3 P2 S'
_chemical_formula_sum            'C40 H39 Cu I N3 P2 S'
_chemical_formula_weight         846.18
_chemical_name_systematic
;
Iodido[1-(propan-2-ylidene)thiosemicarbazide-
\k<i>S</i>]bis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.8670(10)
_cell_angle_beta                 100.5170(10)
_cell_angle_gamma                114.0560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8832(6)
_cell_length_b                   12.5712(7)
_cell_length_c                   16.0206(8)
_cell_measurement_reflns_used    7509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.443
_cell_measurement_theta_min      2.185
_cell_volume                     1903.04(18)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHEXTl97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'Frames, each covering 0.3 \% in \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26251
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.6367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                7690
_reflns_number_total             9206
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zb2025.cif
_cod_data_source_block           I
_cod_database_code               2236751
_cod_database_fobs_code          2236751