Bis(<i>N</i>,<i>N</i>'-diphenylthiourea)iodidocopper(I) monohydrate
Jia, Li; Kong, Lingqian; Li, Dacheng; Acta Crystallographica Section E 64 (2008) m763–; doi:10.1107/S1600536808007861

data_2218372
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>'-diphenylthiourea)iodidocopper(I) monohydrate
;
_journal_coeditor_code           CV2394
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m763
_journal_paper_doi               10.1107/S1600536808007861
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu I (C13 H12 N2 S)2] ,H2 O'
_chemical_formula_moiety         'C26 H24 Cu I N4  S2, H2 O'
_chemical_formula_sum            'C26 H26 Cu I N4 O S2'
_chemical_formula_weight         665.07
_chemical_name_systematic
;
Bis(<i>N</i>,<i>N</i>'-diphenylthiourea)iodidocopper(I) monohydrate
;
_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                91.489(5)
_cell_angle_beta                 108.110(5)
_cell_angle_gamma                110.950(5)
_cell_formula_units_Z            2
_cell_length_a                   9.700(4)
_cell_length_b                   12.490(5)
_cell_length_c                   12.935(5)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.052
_cell_measurement_theta_min      2.366
_cell_volume                     1374.3(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7290
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.7042
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                2999
_reflns_number_total             4804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2394.cif
_cod_data_source_block           I
_cod_original_cell_volume        1374.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2218372
_cod_database_fobs_code          2218372