#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008908.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008908
loop_
_publ_author_name
'Blake, Alexander J.'
'Champness, Neil R.'
'Cooke, Paul A.'
'Nicolson, James E.B.'
_publ_section_title
;
 Bis(4,4'-disulfanediyldipyridinium)
 di-μ-chloro-bis[dichlorocuprate(II)] bis(tetrafluoroborate)
;
_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       ω/2θ
_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/[σ²(Fo²)+2.647P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            gd1036.cif
_cod_data_source_block           cudspy
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008908
_cod_database_fobs_code          2008908
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.27328(9) 0.08339(6) -0.01143(4) 0.01702(18) Uani d . 1 . . Cu
Cl1 0.44313(19) 0.30334(12) 0.01953(9) 0.0207(3) Uani d . 1 . . Cl
Cl2 0.02185(19) -0.11274(12) -0.07862(9) 0.0224(3) Uani d . 1 . . Cl
Cl3 0.52147(19) 0.03996(12) -0.11866(8) 0.0196(3) Uani d . 1 . . Cl
N1 0.8011(8) 0.8295(5) -0.4300(3) 0.0381(12) Uani d . 1 . . N
H1A 0.6830 0.8499 -0.4629 0.046 Uiso calc R 1 . . H
C2 0.8222(10) 0.6979(6) -0.4277(4) 0.0342(14) Uani d . 1 . . C
H2A 0.7121 0.6284 -0.4626 0.041 Uiso calc R 1 . . H
C3 1.0006(9) 0.6637(6) -0.3756(4) 0.0293(13) Uani d . 1 . . C
H3A 1.0140 0.5705 -0.3734 0.035 Uiso calc R 1 . . H
C4 1.1650(9) 0.7668(5) -0.3251(4) 0.0254(12) Uani d . 1 . . C
C5 1.1370(11) 0.9022(6) -0.3309(4) 0.0353(14) Uani d . 1 . . C
H5A 1.2453 0.9746 -0.2981 0.042 Uiso calc R 1 . . H
C6 0.9545(11) 0.9296(7) -0.3837(4) 0.0428(16) Uani d . 1 . . C
H6A 0.9361 1.0217 -0.3877 0.051 Uiso calc R 1 . . H
C7 1.1944(8) 0.4583(5) -0.2080(3) 0.0172(10) Uani d . 1 . . C
C8 1.0504(8) 0.5272(5) -0.1565(3) 0.0223(11) Uani d . 1 . . C
H8A 1.0678 0.6239 -0.1529 0.027 Uiso calc R 1 . . H
C9 0.8826(8) 0.4534(5) -0.1109(4) 0.0222(11) Uani d . 1 . . C
H9A 0.7810 0.4988 -0.0764 0.027 Uiso calc R 1 . . H
N10 0.8625(7) 0.3187(4) -0.1151(3) 0.0213(9) Uani d . 1 . . N
H10A 0.7535 0.2730 -0.0857 0.026 Uiso calc R 1 . . H
C11 1.0006(8) 0.2497(5) -0.1621(3) 0.0211(11) Uani d . 1 . . C
H11A 0.9809 0.1533 -0.1628 0.025 Uiso calc R 1 . . H
C12 1.1699(8) 0.3167(5) -0.2091(3) 0.0186(11) Uani d . 1 . . C
H12A 1.2697 0.2679 -0.2421 0.022 Uiso calc R 1 . . H
S1 1.3978(2) 0.73954(13) -0.25212(9) 0.0249(3) Uani d . 1 . . S
S2 1.4044(2) 0.53674(13) -0.27712(10) 0.0249(3) Uani d . 1 . . S
B1 0.3027(11) 0.7425(6) -0.5921(4) 0.0261(14) Uani d . 1 . . B
F1 0.4129(7) 0.8620(4) -0.5399(3) 0.0692(13) Uani d . 1 . . F
F2 0.3475(6) 0.6331(3) -0.5451(2) 0.0431(9) Uani d . 1 . . F
F3 0.3786(6) 0.7344(5) -0.6792(3) 0.0591(11) Uani d . 1 . . F
F4 0.0693(6) 0.7457(4) -0.5984(2) 0.0453(9) Uani d . 1 . . F
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Cu1 Cl2 . 2 92.67(5) y
Cl1 Cu1 Cl2 . . 160.92(5) y
Cl1 Cu1 Cl3 . . 92.88(5) y
Cl1 Cu1 Cl3 . 2_655 103.13(5) y
Cl2 Cu1 Cl2 2 . 84.27(5) y
Cl2 Cu1 Cl3 2 . 170.92(5) y
Cl2 Cu1 Cl3 . . 88.15(5) y
Cl2 Cu1 Cl3 2 2_655 92.46(5) y
Cl2 Cu1 Cl3 . 2_655 95.82(5) y
Cl3 Cu1 Cl3 . 2_655 93.27(5) y
Cu1 Cl2 Cu1 2 . 95.73(5) y
Cu1 Cl3 Cu1 . 2_655 86.73(5) y
C6 N1 C2 . . 121.6(5) ?
N1 C2 C3 . . 120.2(5) ?
C2 C3 C4 . . 119.8(5) ?
C5 C4 C3 . . 117.7(5) ?
C5 C4 S1 . . 116.9(4) ?
C3 C4 S1 . . 125.3(4) ?
C6 C5 C4 . . 119.7(6) ?
N1 C6 C5 . . 121.0(6) ?
C8 C7 C12 . . 119.1(4) ?
C8 C7 S2 . . 124.5(4) ?
C12 C7 S2 . . 116.3(4) ?
C9 C8 C7 . . 119.0(5) ?
N10 C9 C8 . . 120.0(5) ?
C9 N10 C11 . . 122.6(4) ?
N10 C11 C12 . . 120.4(5) ?
C11 C12 C7 . . 118.9(4) ?
C4 S1 S2 . . 104.66(19) ?
C7 S2 S1 . . 104.34(17) ?
F1 B1 F2 . . 108.1(5) ?
F1 B1 F3 . . 110.4(5) ?
F1 B1 F4 . . 107.6(5) ?
F2 B1 F3 . . 110.8(5) ?
F2 B1 F4 . . 110.1(5) ?
F3 B1 F4 . . 109.8(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cl1 . 2.2510(13) y
Cu1 Cl2 . 2.3433(14) y
Cu1 Cl2 2 2.2820(14) y
Cu1 Cl3 . 2.2609(14) y
Cu1 Cl3 2_655 2.6643(14) y
N1 C6 . 1.329(8) ?
N1 C2 . 1.344(7) ?
C2 C3 . 1.360(8) ?
C3 C4 . 1.406(7) ?
C4 C5 . 1.398(7) ?
C4 S1 . 1.747(6) ?
C5 C6 . 1.358(8) ?
C7 C8 . 1.391(6) ?
C7 C12 . 1.396(7) ?
C7 S2 . 1.766(5) ?
C8 C9 . 1.373(7) ?
C9 N10 . 1.326(6) ?
N10 C11 . 1.332(6) ?
C11 C12 . 1.361(7) ?
S1 S2 . 2.0324(18) ?
B1 F1 . 1.390(7) ?
B1 F2 . 1.387(7) ?
B1 F3 . 1.360(7) ?
B1 F4 . 1.382(7) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N10 H10A Cl1 0.88 2.49 3.237(4) 143 yes
N10 H10A Cl3 0.88 2.49 3.148(4) 132 yes
N1 H1A F1 0.88 1.91 2.781(6) 170 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 Cu1 Cl2 Cu1 . 2 -81.56(16) ?
Cl3 Cu1 Cl2 Cu1 . 2 -175.00(6) ?
Cl2 Cu1 Cl2 Cu1 2 2 0.0 ?
Cl3 Cu1 Cl2 Cu1 2_655 2 91.89(5) ?
Cl1 Cu1 Cl3 Cu1 . 2_655 103.34(5) ?
Cl2 Cu1 Cl3 Cu1 2 2_655 -129.0(3) ?
Cl2 Cu1 Cl3 Cu1 . 2_655 -95.73(5) ?
Cl3 Cu1 Cl3 Cu1 2_655 2_655 0.0 ?
C6 N1 C2 C3 . . 1.5(8) ?
N1 C2 C3 C4 . . -0.9(8) ?
C2 C3 C4 C5 . . -0.1(8) ?
C2 C3 C4 S1 . . 177.7(4) ?
C3 C4 C5 C6 . . 0.4(8) ?
S1 C4 C5 C6 . . -177.6(4) ?
C2 N1 C6 C5 . . -1.1(9) ?
C4 C5 C6 N1 . . 0.1(9) ?
C12 C7 C8 C9 . . -2.3(7) ?
S2 C7 C8 C9 . . 175.3(4) ?
C7 C8 C9 N10 . . 1.2(7) ?
C8 C9 N10 C11 . . 0.3(7) ?
C9 N10 C11 C12 . . -0.6(7) ?
N10 C11 C12 C7 . . -0.7(7) ?
C8 C7 C12 C11 . . 2.1(7) ?
S2 C7 C12 C11 . . -175.7(4) ?
C5 C4 S1 S2 . . -172.3(4) ?
C3 C4 S1 S2 . . 9.9(5) ?
C8 C7 S2 S1 . . 4.9(5) ?
C12 C7 S2 S1 . . -177.4(3) ?
C4 S1 S2 C7 . . -81.5(2) y
