Poly[[bis(acetonitrile-κ<i>N</i>)bis[μ~2~-2,2'-(methylenedithio)bis(1,3,4-thiadiazole)-κ^2^<i>N</i>^4^:<i>N</i>^4'^]copper(II)] bis(perchlorate) acetonitrile solvate]
Wang, Jian-Ge; Qin, Jian-Hua; Hu, Pu-Zhou; Acta Crystallographica Section E 65 (2009) m415–; doi:10.1107/S1600536809008708

data_2221513
_publ_section_title
;Poly[[bis(acetonitrile-\k<i>N</i>)bis[\m~2~-2,2'-(methylenedithio)bis(1,3,4-thiadiazole)-\k^2^<i>N</i>^4^:<i>N</i>^4'^]copper(II)]
 bis(perchlorate) acetonitrile solvate]
;
_journal_coeditor_code           SU2101
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m415
_journal_paper_doi               10.1107/S1600536809008708
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (C5 H4 N4 S4)2 (C2 H3 N)2] (Cl O4)2, C2 H3 N'
_chemical_formula_moiety         'C32 H34 Cl4 Cu2 N22 O16 S16'
_chemical_formula_sum            'C32 H34 Cl4 Cu2 N22 O16 S16'
_chemical_formula_weight         1764.65
_chemical_name_systematic
;
Poly[[bis(acetonitrile-\k<i>N</i>)bis[\m~2~-2,2'-(methylenedithio)bis(1,3,4-
thiadiazole)-\k^2^<i>N</i>^4^:<i>N</i>^4'^]copper(II)] bis(perchlorate)
acetonitrile solvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 98.8760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.3144(18)
_cell_length_b                   9.9450(9)
_cell_length_c                   18.8722(18)
_cell_measurement_reflns_used    5001
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.31
_cell_volume                     3581.6(6)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12066
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.7023
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1007P)^2^+13.6762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                2568
_reflns_number_total             3285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2101.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.

'_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 (3 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 '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.

'_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 (3
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221513
_cod_database_fobs_code          2221513