Poly[μ-1,3-thiazolidine-2-thione-κ^2^<i>S</i>^2^:<i>S</i>^2^-μ-thiocyanato-κ^2^<i>S</i>:<i>N</i>-copper(I)]
Saithong, Saowanit; Pakawatchai, Chaveng; Charmant, Jonathan P. H.; Acta Crystallographica Section E 63 (2007) m857–m858; doi:10.1107/S1600536807007441

data_2212484
_publ_section_title
Poly[\m-1,3-thiazolidine-2-thione-\k^2^<i>S</i>^2^:<i>S</i>^2^-\m-thiocyanato-\k^2^<i>S</i>:<i>N</i>-copper(I)]
_journal_coeditor_code           BT2264
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m857
_journal_page_last               m858
_journal_paper_doi               10.1107/S1600536807007441
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (S C N) (C3 H5 N S2)]'
_chemical_formula_moiety         'C4 H5 Cu N2 S3'
_chemical_formula_sum            'C4 H5 Cu N2 S3'
_chemical_formula_weight         240.82
_chemical_name_systematic
;
Poly[\m-1,3-thiazoline-2-thione-\k^2^S^2^:S^2^-\m-thiocyanato-\k^2^S:N-
copper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.391(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8370(7)
_cell_length_b                   19.992(3)
_cell_length_c                   6.9779(9)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      3.21
_cell_volume                     781.18(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction
'SAINT (Bruker, 1997) and SHELXTL  (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6767
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0427P)^2^+0.9712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1573
_reflns_number_total             1871
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            bt2264.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        781.17(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212484
_cod_database_fobs_code          2212484