#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/27/4332716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332716
loop_
_publ_author_name
'Ichikawa, Shun'
'Kimura, Shinya'
'Mori, Hatsumi'
'Yoshida, Gosuke'
'Tajima, Hiroyuki'
_publ_section_title
;
 Antiferromagnetic Interaction Achieved by a 3-D Supramolecular
 CuIIComplex with Pyrazino-Fused TTF as the Ligand, [CuCl2(BP-TTF)]
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7575
_journal_page_last               7577
_journal_paper_doi               10.1021/ic060746j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C10 H4 Cl2 Cu N4 S4 '
_chemical_formula_sum            'C10 H4 Cl2 Cu N4 S4'
_chemical_formula_weight         442.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.27(9)
_cell_angle_beta                 91.54(9)
_cell_angle_gamma                98.28(9)
_cell_formula_units_Z            1
_cell_length_a                   7.955(8)
_cell_length_b                   11.40(1)
_cell_length_c                   3.872(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      5.4
_cell_volume                     343.5(5)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.9931
_diffrn_measured_fraction_theta_max 0.9931
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2153
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_standards_decay_%        -1.76
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             219.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.36
_refine_diff_density_min         -3.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1163
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1163
_reflns_number_total             2153
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic060746jsup1.cif
_cod_data_source_block           '_Cytidine_(Rigaku_Master_f'
_cod_original_cell_volume        343.4(6)
_cod_original_formula_sum        'C10 H4 Cl2 Cu N4 S4 '
_cod_database_code               4332716
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C(U1) Cu 0.0000 0.0000 0.0000 0.0233(5) Uani 1.00 2 d S
C(L1) Cl -0.1688(4) 0.0794(3) -0.3420(8) 0.0282(7) Uani 1.00 1 d .
S(2) S 0.2536(4) 0.5102(2) 0.2922(8) 0.0243(7) Uani 1.00 1 d .
S(1) S -0.0371(4) 0.3120(2) 0.2597(9) 0.0251(7) Uani 1.00 1 d .
N(1) N 0.182(1) 0.1568(8) 0.044(2) 0.020(2) Uani 1.00 1 d .
N(2) N 0.444(1) 0.3486(9) 0.034(3) 0.029(3) Uani 1.00 1 d .
C(3) C 0.158(1) 0.271(1) 0.138(3) 0.019(3) Uani 1.00 1 d .
C(4) C 0.293(1) 0.3652(9) 0.143(3) 0.017(2) Uani 1.00 1 d .
C(5) C 0.046(1) 0.4633(9) 0.406(3) 0.019(2) Uani 1.00 1 d .
C(1) C 0.339(2) 0.140(1) -0.049(3) 0.026(3) Uani 1.00 1 d .
C(2) C 0.465(2) 0.233(1) -0.061(4) 0.035(4) Uani 1.00 1 d .
H(1) H 0.3793 0.0663 -0.0444 0.015 Uiso 1.00 1 c R
H(2) H 0.5606 0.2247 -0.1016 0.003 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(L1) C(U1) C(L1) 180.0(1) 55502 . .
N(1) C(U1) C(L1) 90.2(3) . . .
N(1) C(U1) C(L1) 89.8(3) 55502 . .
N(1) C(U1) C(L1) 89.8(3) . . 55502
N(1) C(U1) C(L1) 90.2(3) 55502 . 55502
N(1) C(U1) N(1) 180.0(5) 55502 . .
C(U1) N(1) C(3) 127.9(7) . . .
C(U1) N(1) C(1) 115.7(7) . . .
C(U1) N(1) C(3) 127.9(7) . 55502 55502
C(U1) N(1) C(1) 115.7(7) . 55502 55502
S(2) C(4) C(3) 117.5(8) . . .
S(2) C(4) N(2) 119.6(8) . . .
C(5) S(2) C(4) 94.3(5) . . .
S(2) C(5) S(1) 115.9(6) . . .
S(2) C(5) C(5) 122.7(8) . . 56602
S(1) C(3) N(1) 123.5(8) . . .
S(1) C(3) C(4) 116.2(8) . . .
C(5) S(1) C(3) 94.7(5) . . .
S(1) C(5) C(5) 121.3(8) . . 56602
C(1) N(1) C(3) 116.4(9) . . .
N(1) C(3) C(4) 120(1) . . .
N(1) C(1) C(2) 122(1) . . .
N(2) C(4) C(3) 122(1) . . .
C(2) N(2) C(4) 115(1) . . .
N(2) C(2) C(1) 122(1) . . .
C(5) C(5) S(1) 121.3(8) . 56602 56602
C(5) C(5) S(2) 122.7(8) . 56602 56602
N(1) C(1) H(1) 122.3266 . . .
N(2) C(2) H(2) 113.9782 . . .
H(1) C(1) C(2) 113.1149 . . .
C(1) C(2) H(2) 123.1827 . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C(U1) C(L1) 2.231(3) .
C(U1) C(L1) 2.231(3) 55502
C(U1) N(1) 2.115(9) .
C(U1) N(1) 2.115(9) 55502
S(2) C(4) 1.75(1) .
S(2) C(5) 1.75(1) .
S(1) C(3) 1.74(1) .
S(1) C(5) 1.76(1) .
N(1) C(3) 1.34(1) .
N(1) C(1) 1.34(2) .
N(2) C(4) 1.31(2) .
N(2) C(2) 1.35(2) .
C(3) C(4) 1.40(1) .
C(5) C(5) 1.34(2) 56602
C(1) C(2) 1.36(2) .
C(1) H(1) 0.9446 .
C(2) H(2) 0.7953 .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
C(U1) C(L1) 2.997(3) 55601
C(U1) C(L1) 2.997(3) 55402
C(U1) C(3) 3.13(1) .
C(U1) C(3) 3.13(1) 55502
C(U1) C(1) 2.95(1) .
C(U1) C(1) 2.95(1) 55502
C(L1) C(U1) 2.997(3) 55401
C(L1) C(L1) 3.595(4) 55402
C(L1) S(1) 3.312(4) 55401
C(L1) S(1) 3.293(4) .
C(L1) N(1) 3.080(9) .
C(L1) N(1) 3.526(9) 55402
C(L1) N(1) 3.07(1) 55502
C(L1) C(3) 3.45(1) .
C(L1) C(1) 3.29(1) 55402
C(L1) C(1) 3.26(1) 55502
S(2) S(1) 2.977(4) .
S(2) S(1) 3.199(4) 56602
S(2) N(2) 2.65(1) .
S(2) N(2) 3.10(1) 66502
S(2) N(2) 3.54(1) 66602
S(2) C(3) 2.70(1) .
S(2) C(5) 2.72(1) 56602
S(1) C(L1) 3.312(4) 55601
S(1) S(2) 3.199(4) 56602
S(1) N(1) 2.72(1) .
S(1) C(4) 2.67(1) .
S(1) C(5) 2.71(1) 56602
N(1) C(L1) 3.526(9) 55402
N(1) C(L1) 3.07(1) 55502
N(1) N(2) 2.80(1) .
N(1) C(4) 2.38(1) .
N(1) C(2) 2.36(2) .
N(2) S(2) 3.10(1) 66502
N(2) S(2) 3.54(1) 66602
N(2) N(2) 3.49(1) 66502
N(2) C(3) 2.39(1) .
N(2) C(1) 2.38(2) .
C(3) C(5) 2.57(2) .
C(3) C(1) 2.28(2) .
C(3) C(2) 2.66(2) .
C(4) C(5) 2.56(2) .
C(4) C(1) 2.65(2) .
C(4) C(2) 2.25(2) .
C(5) S(2) 2.72(1) 56602
C(5) S(1) 2.71(1) 56602
C(5) C(5) 3.46(2) 56502
C(1) C(L1) 3.29(1) 55402
C(1) C(L1) 3.26(1) 55502
C(U1) H(1) 3.0187 .
C(U1) H(1) 3.0187 55502
C(L1) H(1) 3.0095 55402
C(L1) H(1) 2.8014 55502
C(L1) H(2) 2.9891 45501
S(2) H(2) 3.3576 66502
S(1) H(2) 3.4110 45501
N(1) H(1) 2.0087 .
N(1) H(2) 3.0866 .
N(2) H(1) 3.1531 .
N(2) H(2) 1.8230 .
C(3) H(1) 3.1358 .
C(3) H(2) 3.4534 .
C(4) H(1) 3.5487 .
C(4) H(2) 2.9412 .
C(1) H(1) 3.5234 65502
C(1) H(2) 1.9167 .
C(2) H(1) 1.9386 .
H(1) C(L1) 3.0095 55402
H(1) C(L1) 2.8014 55502
H(1) C(1) 3.5234 65502
H(2) C(L1) 2.9891 65501
H(2) S(2) 3.3576 66502
H(2) S(1) 3.4110 65501
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
C(L1) C(U1) N(1) C(3) 52(2)
C(L1) C(U1) N(1) C(1) -124(2)
C(5) S(2) C(4) N(2) -177.1(9)
C(5) S(2) C(4) C(3) 4.4(9)
C(4) S(2) C(5) S(1) -10.8(6)
C(5) S(1) C(3) N(1) 170.6(9)
C(5) S(1) C(3) C(4) -9.2(9)
C(3) S(1) C(5) S(2) 12.3(6)
C(U1) N(1) C(3) S(1) 2(1)
C(U1) N(1) C(3) C(4) -178.1(8)
C(1) N(1) C(3) S(1) 178.9(8)
C(1) N(1) C(3) C(4) -1(1)
C(U1) N(1) C(1) C(2) 174(1)
C(3) N(1) C(1) C(2) -2(1)
C(2) N(2) C(4) S(2) 176.9(8)
C(2) N(2) C(4) C(3) -4(1)
C(4) N(2) C(2) C(1) 0(1)
S(1) C(3) C(4) S(2) 3(1)
S(1) C(3) C(4) N(2) -175(1)
N(1) C(3) C(4) S(2) -176.4(9)
N(1) C(3) C(4) N(2) 5(1)
N(1) C(1) C(2) N(2) 2(2)
