#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/46/2204625.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_2204625
loop_
_publ_author_name
'Fu, Ai-Yun'
'Wang, Da-Qi'
'Sun, De-Zhi'
_publ_section_title
catena-Poly[[bis(ethylenediamine-κ²N,N')copper(II)]-μ₃-1,2-dicyanoethylenedithiolato-κ⁴N:S,S':N'-[(1,2-dicyanoethylenedithiolato-κ²S,S')cuprate(II)]]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1869
_journal_page_last               m1871
_journal_paper_doi               10.1107/S1600536804027461
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C4 N2 S2)2 (C2 H8 N2)2]'
_chemical_formula_moiety         'C12 H16 Cu2 N8 S4'
_chemical_formula_sum            'C12 H16 Cu2 N8 S4'
_chemical_formula_weight         527.65
_chemical_name_systematic
;
catena-Poly[[bis(ethylenediamine-κ²N,N')copper(II)]-μ₃-
2,3-dimercaptobutenedinitrile-κ⁴N:S,S':N'-[(2,3-dimercaptobutenedinitrile-
κ⁴S,S',N,N')cuprate(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                96.928(4)
_cell_angle_beta                 95.608(4)
_cell_angle_gamma                107.680(4)
_cell_formula_units_Z            2
_cell_length_a                   9.535(3)
_cell_length_b                   9.720(3)
_cell_length_c                   11.955(4)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.771
_cell_measurement_theta_min      2.227
_cell_volume                     1037.3(6)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART (Bruker,1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5482
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_correction_T_min  0.3719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0359
_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)+(0.0236P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2487
_reflns_number_total             3626
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6376.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1037.3(5)
_cod_database_code               2204625
_cod_database_fobs_code          2204625
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_type_symbol
Cu1 1.22885(5) 0.87106(5) -0.12829(4) 0.04358(15) Uani d . 1 Cu
Cu2 1.0000 1.0000 0.5000 0.04219(19) Uani d S 1 Cu
Cu3 0.5000 0.5000 0.0000 0.0497(2) Uani d S 1 Cu
N1 1.6528(4) 1.1289(5) -0.3944(3) 0.0732(12) Uani d . 1 N
N2 1.5642(5) 0.6942(5) -0.4401(4) 0.0978(16) Uani d . 1 N
N3 0.7695(4) 0.6603(4) 0.1219(3) 0.0622(11) Uani d . 1 N
N4 1.0793(4) 1.0153(4) 0.3008(3) 0.0635(11) Uani d . 1 N
N5 1.0966(3) 0.8520(4) 0.5366(3) 0.0512(9) Uani d . 1 N
H5A 1.1681 0.8527 0.4925 0.061 Uiso calc R 1 H
H5B 1.1391 0.8740 0.6099 0.061 Uiso calc R 1 H
N6 1.1735(3) 1.1766(4) 0.5707(3) 0.0533(9) Uani d . 1 N
H6A 1.2049 1.1670 0.6420 0.064 Uiso calc R 1 H
H6B 1.2493 1.1850 0.5299 0.064 Uiso calc R 1 H
N7 0.4058(4) 0.6529(3) 0.0364(3) 0.0548(9) Uani d . 1 N
H7A 0.4766 0.7399 0.0605 0.066 Uiso calc R 1 H
H7B 0.3504 0.6604 -0.0265 0.066 Uiso calc R 1 H
N8 0.5737(4) 0.5716(4) -0.1411(3) 0.0588(10) Uani d . 1 N
H8A 0.5021 0.5937 -0.1829 0.071 Uiso calc R 1 H
H8B 0.6534 0.6526 -0.1220 0.071 Uiso calc R 1 H
S1 1.35850(10) 1.05414(11) -0.21304(8) 0.0436(3) Uani d . 1 S
S2 1.28599(12) 0.70134(11) -0.24889(9) 0.0498(3) Uani d . 1 S
S3 1.01584(12) 0.71752(13) -0.09479(9) 0.0629(4) Uani d . 1 S
S4 1.26910(11) 1.00842(12) 0.04549(8) 0.0488(3) Uani d . 1 S
C1 1.5632(5) 1.0533(5) -0.3526(3) 0.0500(11) Uani d . 1 C
C2 1.4507(4) 0.9637(4) -0.2978(3) 0.0395(10) Uani d . 1 C
C3 1.4196(4) 0.8168(4) -0.3133(3) 0.0431(10) Uani d . 1 C
C4 1.4998(5) 0.7493(5) -0.3860(4) 0.0607(12) Uani d . 1 C
C5 0.8760(5) 0.7224(5) 0.0892(3) 0.0489(11) Uani d . 1 C
C6 1.0056(4) 0.7953(4) 0.0405(3) 0.0455(10) Uani d . 1 C
C7 1.1105(4) 0.9172(4) 0.0985(3) 0.0411(10) Uani d . 1 C
C8 1.0918(4) 0.9742(4) 0.2108(3) 0.0452(10) Uani d . 1 C
C9 0.9856(7) 0.7092(6) 0.5166(5) 0.111(2) Uani d . 1 C
H9A 1.0334 0.6356 0.4997 0.133 Uiso calc R 1 H
H9B 0.9414 0.6922 0.5855 0.133 Uiso calc R 1 H
C10 1.1271(6) 1.3068(6) 0.5731(5) 0.0983(19) Uani d . 1 C
H10A 1.0916 1.3256 0.6449 0.118 Uiso calc R 1 H
H10B 1.2120 1.3904 0.5683 0.118 Uiso calc R 1 H
C11 0.3113(5) 0.6150(5) 0.1257(4) 0.0654(13) Uani d . 1 C
H11A 0.2143 0.5477 0.0921 0.078 Uiso calc R 1 H
H11B 0.2977 0.7023 0.1651 0.078 Uiso calc R 1 H
C12 0.6143(5) 0.4544(5) -0.2074(4) 0.0687(14) Uani d . 1 C
H12A 0.6811 0.4950 -0.2600 0.082 Uiso calc R 1 H
H12B 0.5260 0.3821 -0.2510 0.082 Uiso calc R 1 H
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'
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'
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
S3 Cu1 S1 . . 152.00(5) y
S3 Cu1 S4 . . 92.68(4) y
S1 Cu1 S4 . . 95.17(5) y
S3 Cu1 S2 . . 95.40(5) y
S1 Cu1 S2 . . 91.57(5) y
S4 Cu1 S2 . . 149.00(5) y
N5 Cu2 N5 2_776 . 180.0000(10) y
N5 Cu2 N6 2_776 2_776 96.05(14) y
N5 Cu2 N6 . 2_776 83.95(14) y
N5 Cu2 N6 2_776 . 83.95(14) y
N5 Cu2 N6 . . 96.05(14) y
N6 Cu2 N6 2_776 . 180.0 y
N5 Cu2 N4 2_776 2_776 95.69(12) y
N5 Cu2 N4 . 2_776 84.31(12) y
N6 Cu2 N4 2_776 2_776 91.94(12) y
N6 Cu2 N4 . 2_776 88.06(12) y
N5 Cu2 N4 2_776 . 84.31(12) y
N5 Cu2 N4 . . 95.69(12) y
N6 Cu2 N4 2_776 . 88.06(12) y
N6 Cu2 N4 . . 91.94(12) y
N4 Cu2 N4 2_776 . 180.0000(10) y
N7 Cu3 N7 2_665 . 180.00(19) y
N7 Cu3 N8 2_665 2_665 95.33(14) y
N7 Cu3 N8 . 2_665 84.67(14) y
N7 Cu3 N8 2_665 . 84.67(14) y
N7 Cu3 N8 . . 95.33(14) y
N8 Cu3 N8 2_665 . 180.0(2) y
N7 Cu3 N3 2_665 2_665 94.41(12) y
N7 Cu3 N3 . 2_665 85.59(12) y
N8 Cu3 N3 2_665 2_665 89.23(12) y
N8 Cu3 N3 . 2_665 90.77(12) y
N7 Cu3 N3 2_665 . 85.59(12) y
N7 Cu3 N3 . . 94.41(12) y
N8 Cu3 N3 2_665 . 90.77(12) y
N8 Cu3 N3 . . 89.23(12) y
N3 Cu3 N3 2_665 . 180.00(14) y
C5 N3 Cu3 . . 128.6(3) ?
C8 N4 Cu2 . . 157.3(3) ?
C9 N5 Cu2 . . 109.1(3) ?
C9 N5 H5A . . 109.9 ?
Cu2 N5 H5A . . 109.9 ?
C9 N5 H5B . . 109.9 ?
Cu2 N5 H5B . . 109.9 ?
H5A N5 H5B . . 108.3 ?
C10 N6 Cu2 . . 109.0(3) ?
C10 N6 H6A . . 109.9 ?
Cu2 N6 H6A . . 109.9 ?
C10 N6 H6B . . 109.9 ?
Cu2 N6 H6B . . 109.9 ?
H6A N6 H6B . . 108.3 ?
C11 N7 Cu3 . . 109.9(3) ?
C11 N7 H7A . . 109.7 ?
Cu3 N7 H7A . . 109.7 ?
C11 N7 H7B . . 109.7 ?
Cu3 N7 H7B . . 109.7 ?
H7A N7 H7B . . 108.2 ?
C12 N8 Cu3 . . 108.3(3) ?
C12 N8 H8A . . 110.0 ?
Cu3 N8 H8A . . 110.0 ?
C12 N8 H8B . . 110.0 ?
Cu3 N8 H8B . . 110.0 ?
H8A N8 H8B . . 108.4 ?
C2 S1 Cu1 . . 100.69(14) ?
C3 S2 Cu1 . . 99.70(14) ?
C6 S3 Cu1 . . 100.76(13) ?
C7 S4 Cu1 . . 99.92(13) ?
N1 C1 C2 . . 177.8(5) ?
C3 C2 C1 . . 120.7(3) ?
C3 C2 S1 . . 123.0(3) ?
C1 C2 S1 . . 116.2(3) ?
C2 C3 C4 . . 119.9(4) ?
C2 C3 S2 . . 123.4(3) ?
C4 C3 S2 . . 116.7(3) ?
N2 C4 C3 . . 177.6(6) ?
N3 C5 C6 . . 176.2(4) ?
C7 C6 C5 . . 121.2(4) ?
C7 C6 S3 . . 123.2(3) ?
C5 C6 S3 . . 115.6(3) ?
C6 C7 C8 . . 119.1(3) ?
C6 C7 S4 . . 123.4(3) ?
C8 C7 S4 . . 117.5(3) ?
N4 C8 C7 . . 177.3(5) ?
C10 C9 N5 2_776 . 112.9(5) ?
C10 C9 H9A 2_776 . 109.0 ?
N5 C9 H9A . . 109.0 ?
C10 C9 H9B 2_776 . 109.0 ?
N5 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C9 C10 N6 2_776 . 111.8(4) ?
C9 C10 H10A 2_776 . 109.2 ?
N6 C10 H10A . . 109.2 ?
C9 C10 H10B 2_776 . 109.2 ?
N6 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
N7 C11 C12 . 2_665 108.3(3) ?
N7 C11 H11A . . 110.0 ?
C12 C11 H11A 2_665 . 110.0 ?
N7 C11 H11B . . 110.0 ?
C12 C11 H11B 2_665 . 110.0 ?
H11A C11 H11B . . 108.4 ?
N8 C12 C11 . 2_665 108.0(4) ?
N8 C12 H12A . . 110.1 ?
C11 C12 H12A 2_665 . 110.1 ?
N8 C12 H12B . . 110.1 ?
C11 C12 H12B 2_665 . 110.1 ?
H12A C12 H12B . . 108.4 ?
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 S3 . 2.2304(13) y
Cu1 S1 . 2.2506(12) y
Cu1 S4 . 2.2605(12) y
Cu1 S2 . 2.2854(12) y
Cu2 N5 2_776 1.997(3) y
Cu2 N5 . 1.997(3) y
Cu2 N6 2_776 2.013(3) y
Cu2 N6 . 2.013(3) y
Cu2 N4 2_776 2.576(3) y
Cu2 N4 . 2.576(3) y
Cu3 N7 2_665 1.984(3) y
Cu3 N7 . 1.984(3) y
Cu3 N8 2_665 2.010(3) y
Cu3 N8 . 2.010(3) y
Cu3 N3 2_665 2.729(3) y
Cu3 N3 . 2.729(3) y
N1 C1 . 1.145(5) ?
N2 C4 . 1.129(5) ?
N3 C5 . 1.145(4) ?
N4 C8 . 1.132(4) ?
N5 C9 . 1.444(6) ?
N5 H5A . 0.900 ?
N5 H5B . 0.900 ?
N6 C10 . 1.461(5) ?
N6 H6A . 0.900 ?
N6 H6B . 0.900 ?
N7 C11 . 1.473(5) ?
N7 H7A . 0.900 ?
N7 H7B . 0.900 ?
N8 C12 . 1.479(5) ?
N8 H8A . 0.900 ?
N8 H8B . 0.900 ?
S1 C2 . 1.732(4) ?
S2 C3 . 1.735(4) ?
S3 C6 . 1.726(4) ?
S4 C7 . 1.727(4) ?
C1 C2 . 1.430(5) ?
C2 C3 . 1.352(5) ?
C3 C4 . 1.438(5) ?
C5 C6 . 1.441(5) ?
C6 C7 . 1.353(5) ?
C7 C8 . 1.438(5) ?
C9 C10 2_776 1.401(6) ?
C9 H9A . 0.970 ?
C9 H9B . 0.970 ?
C10 C9 2_776 1.401(6) ?
C10 H10A . 0.970 ?
C10 H10B . 0.970 ?
C11 C12 2_665 1.492(6) ?
C11 H11A . 0.970 ?
C11 H11B . 0.970 ?
C12 C11 2_665 1.492(6) ?
C12 H12A . 0.970 ?
C12 H12B . 0.970 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N5 H5A N1 2_875 0.90 2.14 3.039(5) 176
N5 H5B S1 1_556 0.90 2.82 3.632(3) 151
N6 H6A S1 1_556 0.90 2.70 3.513(3) 151
N6 H6B N2 2_875 0.90 2.26 3.098(5) 155
N7 H7A S1 2_775 0.90 2.54 3.369(3) 154
N7 H7B S2 1_455 0.90 2.77 3.621(4) 158
N8 H8A S2 1_455 0.90 2.67 3.547(4) 163
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_3
_geom_torsion_site_symmetry_4
_geom_torsion
N8 C12 C11 N7 2_665 2_665 50.4(4)
N7 C11 C12 N8 2_665 2_665 -50.4(4)
N6 C10 C9 N5 2_776 2_776 41.7(7)
N5 C9 C10 N6 2_776 2_776 -41.7(7)
