<i>catena</i>-Poly[[[bis(μ-4,5-dihydrothiazole-2-thiolato)-<i>tetrahedro</i>-tetracopper(I)]-di-μ-4,5-dihydrothiazole-2-thiolato] dihydrate]
Du, Ji-Min; Zeng, Hui-Yi; Dong, Zhen-Chao; Guo, Guo-Cong; Huang, Jin-Shun; Acta Crystallographica Section C 58 (2002) m396–m397; doi:10.1107/S0108270102009198

data_2012831
_publ_section_title
;<i>catena</i>-Poly[[[bis(\m-4,5-dihydrothiazole-2-thiolato)-<i>tetrahedro</i>-tetracopper(I)]-di-\m-4,5-dihydrothiazole-2-thiolato]
 dihydrate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m396
_journal_page_last               m397
_journal_paper_doi               10.1107/S0108270102009198
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu4 (C3 H4 N S2)4] , 2H2 O'
_chemical_formula_moiety         'C12 H16 Cu4 N4 S8 , 2H2 O'
_chemical_formula_sum            'C12 H20 Cu4 N4 O2 S8'
_chemical_formula_weight         763.08
_chemical_name_systematic
;catena-Poly[[[bis(\m-4,5-dihydrothiazole-2-thiolato)-tetrahedro-tetracopper(I)]-
di-\m-4,5-dihydrothiazole-2-thiolato]
 dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                69.450(10)
_cell_angle_beta                 82.737(10)
_cell_angle_gamma                70.075(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8888(10)
_cell_length_b                   10.7259(10)
_cell_length_c                   13.1808(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     1230.7(2)
_computing_cell_refinement       'XCAD-4 (Harms, 1996)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        XCAD-4
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Query
_diffrn_measurement_method       '\w/2\q 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  0.014
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5061
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.106
_exptl_absorpt_correction_T_max  0.292
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.60
_refine_diff_density_min         -0.67
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.045
_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^)+(0.1535P)^2^+1.4219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.159
_refine_ls_wR_factor_ref         0.170
_reflns_number_gt                4208
_reflns_number_total             4777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1063.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1230.67(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012831
_cod_database_fobs_code          2012831