Bis(tetra-<i>n</i>-propylammonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)copper(II)
Liu, Hua-Shi; Ge, He-Yi; Acta Crystallographica Section E 63 (2007) m980–m981; doi:10.1107/S1600536807006848

data_2213044
_publ_section_title
;Bis(tetra-<i>n</i>-propylammonium)
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)copper(II)
;
_journal_coeditor_code           WK2039
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m980
_journal_page_last               m981
_journal_paper_doi               10.1107/S1600536807006848
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C12 H28 N)2 [Cu (C3 S5)2]'
_chemical_formula_moiety         '2(C12 H28 N +), C6 Cu S10 2-'
_chemical_formula_sum            'C30 H56 Cu N2 S10'
_chemical_formula_weight         828.91
_chemical_name_systematic
;
Bis(tetra-n-propylammonium)
bis(2-thioxo-1,3-dithiole-4,5-dithiolato-\k^2^S^4^,S^5^)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.641(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.106(2)
_cell_length_b                   20.401(6)
_cell_length_c                   14.195(4)
_cell_measurement_reflns_used    4209
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.051
_cell_measurement_theta_min      2.562
_cell_volume                     2098.2(10)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.921
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12266
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.7659
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.582
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1024P)^2^+2.7561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                3137
_reflns_number_total             4789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213044
_cod_database_fobs_code          2213044