<i>catena</i>-Poly[[[bis(thiourea-κ<i>S</i>)copper(I)]-μ-thiourea-κ^2^<i>S</i>:<i>S</i>] iodide acetonitrile hemisolvate]
Jia, Li; Kong, Ling-Qian; Li, Da-Cheng; Acta Crystallographica Section E 64 (2008) m568–m569; doi:10.1107/S1600536808007265

data_2217958
_publ_section_title
;<i>catena</i>-Poly[[[bis(thiourea-\k<i>S</i>)copper(I)]-\m-thiourea-\k^2^<i>S</i>:<i>S</i>]
 iodide acetonitrile hemisolvate]
;
_journal_coeditor_code           LH2596
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m568
_journal_page_last               m569
_journal_paper_doi               10.1107/S1600536808007265
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C H4 N2 S)3] I, 0.5C2 H3 N'
_chemical_formula_moiety         'C3 H12 Cu N6 S3 +, I -, 0.5(C2 H3 N)'
_chemical_formula_sum            'C4 H13.5 Cu I N6.5 S3'
_chemical_formula_weight         439.33
_chemical_name_systematic
;
catena-Poly[[[bis(thiourea-\kS)copper(I)]-\m-thiourea-\k^2^S:S] iodide
acetonitrile hemisolvate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.392(8)
_cell_length_b                   13.874(9)
_cell_length_c                   15.289(9)
_cell_measurement_reflns_used    6067
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.613
_cell_measurement_theta_min      2.437
_cell_volume                     2841(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenberg & Berndt, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14883
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.136
_exptl_absorpt_correction_T_max  0.3604
_exptl_absorpt_correction_T_min  0.2693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.560
_refine_ls_abs_structure_details 'Flack (1983), 2149 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4175
_reflns_number_total             4963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2596.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2217958
_cod_database_fobs_code          2217958