Crystal structure of tris{2,2'-[1,2-[methylenebis(thio)]-bis[1,3,4-thiadiazole]]}copper(II) tetranitrate — acetonitrile (1:1), Cu2(C5H4N4S4)3(NO3)4 · CH3CN
Jian-Hua Qin; Pu-Zhou Hu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 60–; doi:

data_8102600
_publ_section_title
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 Crystal structure of
 tris{2,2'-[1,2-[methylenebis(thio)]-bis[1,3,4-thiadiazole]]}copper(II)
 tetranitrate --- acetonitrile (1:1), Cu2(C5H4N4S4)3(NO3)4 &#x00B7;
 CH3CN
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              60
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C17 H15 Cu2 N17 O12 S12'
_chemical_formula_weight         1161.26
_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                85.7570(10)
_cell_angle_beta                 78.0750(10)
_cell_angle_gamma                70.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8052(7)
_cell_length_b                   12.2282(8)
_cell_length_c                   16.9267(11)
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.58
_cell_volume                     2058.5(2)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12959
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.5676
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.1498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                7781
_reflns_number_total             9095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2829.cff
_cod_data_source_block           b
_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102600