<i>catena</i>-Poly[[[bis[2,2'-(propane-1,3-diyldithio)bis(1,3,4-thiadiazole)-κ<i>N</i>^4^]copper(II)]-bis[μ-2,2'-(propane-1,3-diyldithio)bis(1,3,4-thiadiazole)-κ^2^<i>N</i>^4^:<i>N</i>^4'^]] bis(perchlorate)]
Qin, Jian-Hua; Wang, Jian-Ge; Hu, Pu-Zhou; Acta Crystallographica Section E 65 (2009) m349–m350; doi:10.1107/S1600536809006722

data_2221180
_publ_section_title
;<i>catena</i>-Poly[[[bis[2,2'-(propane-1,3-diyldithio)bis(1,3,4-thiadiazole)-\k<i>N</i>^4^]copper(II)]-bis[\m-2,2'-(propane-1,3-diyldithio)bis(1,3,4-thiadiazole)-\k^2^<i>N</i>^4^:<i>N</i>^4'^]]
 bis(perchlorate)]
;
_journal_coeditor_code           SI2158
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m349
_journal_page_last               m350
_journal_paper_doi               10.1107/S1600536809006722
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H8 N4 S4)4] (Cl O4)2'
_chemical_formula_moiety         'C28 H32 Cl2 Cu N16 O8 S16 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C28 H32 Cl2 Cu N16 O8 S16'
_chemical_formula_weight         1368.10
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis[2,2'-(propane-1,3-diyldithio)bis(1,3,4-thiadiazole)-
\k<i>N</i>^4^]copper(II)]-bis[\m-2,2'-(propane-1,3-diyldithio)bis(1,3,4-
thiadiazole)-\k^2^<i>N</i>^4^:<i>N</i>^4'^]] bis(perchlorate)]
;
_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                67.213(3)
_cell_angle_beta                 76.602(3)
_cell_angle_gamma                76.675(3)
_cell_formula_units_Z            1
_cell_length_a                   10.321(3)
_cell_length_b                   11.122(3)
_cell_length_c                   12.908(4)
_cell_measurement_reflns_used    4352
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.057
_cell_measurement_theta_min      2.47
_cell_volume                     1312.4(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9833
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7556
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             695
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+1.507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                4081
_reflns_number_total             4857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2158.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.

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

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.

'_geom_hbond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1312.3(6)
_cod_database_code               2221180
_cod_database_fobs_code          2221180