Bis(4,4'-disulfanediyldipyridinium) di-μ-chloro-bis[dichlorocuprate(II)] bis(tetrafluoroborate)
Blake, Alexander J.; Champness, Neil R.; Cooke, Paul A.; Nicolson, James E.B.; Acta Crystallographica Section C 55 (1999) 1422–1425; doi:10.1107/S0108270199006836

data_2008908
_publ_section_title
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 Bis(4,4'-disulfanediyldipyridinium)
 di-\m-chloro-bis[dichlorocuprate(II)] bis(tetrafluoroborate)
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1422
_journal_page_last               1425
_journal_paper_doi               10.1107/S0108270199006836
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C10 H10 N2 S2 )2 [Cu2 Cl6 ](BF4 )2 '
_chemical_formula_moiety         '2C10 H10 N2 S2 2+ ,  2BF4 -, Cu2 Cl6 2- '
_chemical_formula_sum            'C20 H20 B2 Cl6 Cu2 F8 N4 S4'
_chemical_formula_weight         958.04
_chemical_name_common            '[(Cu2Cl3)](H2bpds)(BF4)'
_chemical_name_systematic
;Hexachlorodicuprate(II) Bis[bis(4-pyridinium)disulfide]
 Bis(tetrafluoroborate)
;
_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                95.053(17)
_cell_angle_beta                 93.762(19)
_cell_angle_gamma                99.544(17)
_cell_formula_units_Z            1
_cell_length_a                   5.9096(11)
_cell_length_b                   9.9845(17)
_cell_length_c                   14.394(3)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      20
_cell_volume                     831.5(3)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1997a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.067
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3244
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        'random variation +-4.2'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997a)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+2.647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2335
_reflns_number_total             2911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1036.cif
_cod_data_source_block           cudspy
_cod_depositor_comments
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The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008908
_cod_database_fobs_code          2008908