4,4'-Bipyridylium di-μ-chlorotetrachlorodicuprate(II): a redetermination
Näther, Christian; Jeß, Inke; Bolte, Michael; Acta Crystallographica Section E 57 (2001) m78–m79; doi:10.1107/S1600536801001283

data_2200125
_publ_section_title
;
 4,4'-Bipyridylium di-\m-chlorotetrachlorodicuprate(II): a
 redetermination
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m78
_journal_page_last               m79
_journal_paper_doi               10.1107/S1600536801001283
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '(C10 H10 N2) [Cu2 Cl6]'
_chemical_formula_moiety         'Cu2 Cl6 2-, C10 H10 N2 2+'
_chemical_formula_sum            'C10 H10 Cl6 Cu2 N2'
_chemical_formula_weight         497.98
_chemical_name_common
;
4,4'-Bipyridylium(di-\m-chloro-tetrachloro-di-copper)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.92(3)
_cell_angle_beta                 95.16(3)
_cell_angle_gamma                96.06(3)
_cell_formula_units_Z            1
_cell_length_a                   3.9158(8)
_cell_length_b                   10.021(2)
_cell_length_c                   10.698(2)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      11
_cell_volume                     377.50(17)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Siemens, 1991)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Phillips PW-1100 four-circle'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0326
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2500
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.864
_exptl_absorpt_correction_T_max  .599
_exptl_absorpt_correction_T_min  .549
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1998)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             244
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .07
_refine_diff_density_max         .532
_refine_diff_density_min         -.456
_refine_ls_extinction_coef       .0084(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          .050
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.023P)^2^+0.415P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                1716
_reflns_number_total             2205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6040.cif
_cod_data_source_block           I
_cod_original_cell_volume        377.51(13)
_cod_database_code               2200125
_cod_database_fobs_code          2200125