1,1'-(Ethane-1,2-diyl)dipyridinium bis(1,2-dicyanoethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>')cuprate(II)
Hu, Bing-Xiang; Zhou, Chang-Xiao; Liu, Yang-Mei; Chen, Li-Zhuang; Wang, Fang-Ming; Acta Crystallographica Section E 69 (2013) m312–; doi:10.1107/S1600536813012439

data_2237887
_publ_section_title
;
 1,1'-(Ethane-1,2-diyl)dipyridinium
 bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')cuprate(II)
;
_journal_coeditor_code           HY2624
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m312
_journal_paper_doi               10.1107/S1600536813012439
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C12 H14 N2) [Cu (C4 N2 S2)2]'
_chemical_formula_moiety         'C12 H14 N2 2+, C8 Cu N4 S4 2-'
_chemical_formula_sum            'C20 H14 Cu N6 S4'
_chemical_formula_weight         530.20
_chemical_name_systematic
;
1,1'-(Ethane-1,2-diyl)dipyridinium
bis(1,2-dicyanoethene-1,2-dithiolato-\k^2^<i>S</i>,<i>S</i>')cuprate(II)
;
_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                77.676(2)
_cell_angle_beta                 72.791(2)
_cell_angle_gamma                84.122(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7598(10)
_cell_length_b                   12.3811(15)
_cell_length_c                   12.6572(16)
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.16
_cell_volume                     1133.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3217
_reflns_number_total             3921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2624.cif
_cod_data_source_block           I
_cod_database_code               2237887
_cod_database_fobs_code          2237887