(<i>anti</i>-Chloridothiosemicabazide-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)copper(I) 0.48-hydrate
Nimthong, Ruthairat; Pakawatchai, Chaveng; Phongphayak, Nutchanat; Wattanakanjana, Yupa; Acta Crystallographica Section E 69 (2013) m244–m245; doi:10.1107/S1600536813008556

data_2237939
_publ_section_title
;
 (<i>anti</i>-Chloridothiosemicabazide-\k<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)copper(I)
 0.48-hydrate
;
_journal_coeditor_code           LH5600
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m244
_journal_page_last               m245
_journal_paper_doi               10.1107/S1600536813008556
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu Cl (C H5 N3 S) (C18 H15 P)2], 0.48H2 O'
_chemical_formula_moiety         'C37 H35 Cl Cu N3 P2 S, 0.48(H2 O)'
_chemical_formula_sum            'C37 H35.96 Cl Cu N3 O0.48 P2 S'
_chemical_formula_weight         723.29
_chemical_name_systematic
'(<i>anti</i>-Chloridothiosemicabazide-\k<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)copper(I) 0.48-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 96.1260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8723(7)
_cell_length_b                   12.4829(6)
_cell_length_c                   19.2103(9)
_cell_measurement_reflns_used    7520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9521
_cell_measurement_theta_min      2.3200
_cell_volume                     3546.0(3)
_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
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008) and SHELXLE Rev609 (H\"ubschle <i>et
al.</i>, 2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48021
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.059
_diffrn_reflns_theta_min         1.649
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.879641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             1499.2
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0500P)^2^+1.0259P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                6691
_reflns_number_total             8591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5600.cif
_cod_data_source_block           I
_cod_database_code               2237939
_cod_database_fobs_code          2237939
_shelx_hkl_checksum              96748
_shelx_res_checksum              95205
_shelxl_version_number           .002012