Crystal structure of 2,2'-(1,2-diethanediyl-bis(thio)-bis-(1,3,4-thiadiazole) copper(II) diperchlorate, [Cu(C6H6N4S4)4][ClO4]2
Jian-Ge Wang; Jian-Hua Qin; Pu-Zhou Hu; Bang-Tun Zhao; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 225–; doi:

data_8102267
_publ_section_title
;
 Crystal structure of
 2,2'-(1,2-diethanediyl-bis(thio)-bis-(1,3,4-thiadiazole) copper(II)
 diperchlorate, [Cu(C6H6N4S4)4][ClO4]2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              225
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C24 H24 Cl2 Cu N16 O8 S16'
_chemical_formula_weight         1311.99
_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                68.694(2)
_cell_angle_beta                 76.439(2)
_cell_angle_gamma                74.924(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4488(17)
_cell_length_b                   10.4744(17)
_cell_length_c                   12.705(2)
_cell_measurement_reflns_used    3672
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.56
_cell_volume                     1235.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9463
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0474P)^2^+1.2670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                3666
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2236.cff
_cod_data_source_block           bb
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1235.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102267