Tris(<i>N</i>,<i>N</i>'-dibutylthiourea-<i>{κ</i>S})iodidocopper(I) 0.6-hydrate
Islam Ullah Khan; Muhammad Mufakkar; Saeed Ahmad; Hoong-Kun Fun; Suchada Chantrapromma; Acta Crystallographica Section E 63 (2007) m2550–m2551; doi:10.1107/S1600536807044649

data_2215413
_publ_section_title
;
 Tris(<i>N</i>,<i>N</i>'-dibutylthiourea-<i>{\k</i>S})iodidocopper(I)
 0.6-hydrate
;
_journal_coeditor_code           CI2443
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2550
_journal_page_last               m2551
_journal_paper_doi               10.1107/S1600536807044649
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C9 H20 N2 S)3 I], 0.6 (H2 O)'
_chemical_formula_moiety         'C27 H60 Cu I N6 S3, 0.6 (H2 O)'
_chemical_formula_sum            'C27 H61.2 Cu I N6 O0.6 S3'
_chemical_formula_weight         766.24
_chemical_name_common
;
Iodotris(<i>N</i>-butylthiourea-<i>\kS</i>) copper(I) 0.6-hydrate
;
_chemical_name_systematic
;Iodidotris(<i>N</i>,<i>N</i>'-dibutylthiourea-<i>\kS</i>)copper(I)
 0.6-hydrate
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.5514(3)
_cell_length_b                   13.5514(3)
_cell_length_c                   11.4588(6)
_cell_measurement_reflns_used    3632
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      1.74
_cell_volume                     1822.38(11)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w 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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21130
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.8514
_exptl_absorpt_correction_T_min  0.5075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.543
_refine_diff_density_min         -1.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+1.4942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                2454
_reflns_number_total             3632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2443.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C27 H61.20 Cu I N6 O0.60 S3'
_cod_database_code               2215413
_cod_database_fobs_code          2215413