Bis(4-amino-1-hexylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II)
Liu, Qi; Liu, Jianlan; Acta Crystallographica Section E 67 (2011) m916–; doi:10.1107/S1600536811021611

data_2230887
_publ_section_title
;
 Bis(4-amino-1-hexylpyridinium)
 bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II)
;
_journal_coeditor_code           TK2752
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m916
_journal_paper_doi               10.1107/S1600536811021611
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C11 H19 N2)2 [Cu (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C11 H19 N2), C8 Cu N4 S4'
_chemical_formula_sum            'C30 H38 Cu N8 S4'
_chemical_formula_weight         702.51
_chemical_melting_point_gt       430
_chemical_melting_point_lt       432
_chemical_name_systematic
;
Bis(4-amino-1-hexylpyridinium) bis(1,2-dicyanoethene-1,2-dithiolato)cuprate(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 111.902(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3648(9)
_cell_length_b                   10.0768(4)
_cell_length_c                   13.8550(8)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1840
_cell_measurement_theta_min      3.0621
_cell_volume                     1731.24(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4194
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                1299
_reflns_number_total             1805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tk2752.cif
_cod_data_source_block           I
_cod_original_cell_volume        1731.24(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2230887
_cod_database_fobs_code          2230887