4,4'-Thiodipyridinium tetrachlorocopper(II)
Yi-Hang Wen; Jian-Kai Cheng; Jian Zhang; Zhao-Ji Li; Yuan-Gen Yao; Acta Crystallographica Section C 60 (2004) m618–m619; doi:10.1107/S0108270104026332

data_2014462
_publ_section_title
;
 4,4'-Thiodipyridinium tetrachlorocopper(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m618
_journal_page_last               m619
_journal_paper_doi               10.1107/S0108270104026332
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C10 H10 N2 S) [Cu Cl4]'
_chemical_formula_moiety         'C10 H10 N2 S 2+, Cl4 Cu 2-'
_chemical_formula_sum            'C10 H10 Cl4 Cu N2 S'
_chemical_formula_weight         395.62
_chemical_name_systematic
;
4,4'-Thiodipyridinium tetrachlorocopper(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                92.594(3)
_cell_angle_beta                 94.243(3)
_cell_angle_gamma                100.571(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2442(14)
_cell_length_b                   9.4534(16)
_cell_length_c                   9.5475(15)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.14
_cell_volume                     728.1(2)
_computing_cell_refinement       'SMART and SAINT (Siemens,1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994) and SAINT?'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3836
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             394
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0737
_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^)+(0.0678P)^2^+3.8146P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                1667
_reflns_number_total             2598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1093.cif
_cod_data_source_block           I
_cod_database_code               2014462
_cod_database_fobs_code          2014462