#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/22/4302252.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302252
loop_
_publ_author_name
'Shun Ichikawa'
'Hatsumi Mori'
_publ_section_title
;
High Conductivity of the New Supramoleclar Copper Complex with Oxidized
Pyrazinoselenathiafulvalene (=pyra-STF) as the Ligand,
[CuICl1.5(pyra-STF)0.5+]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4643
_journal_page_last               4645
_journal_paper_doi               10.1021/ic9004449
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C8 H4 Cl1.50 Cu N2 S2 Se2 '
_chemical_formula_sum            'C8 H4 Cl1.5 Cu N2 S2 Se2'
_chemical_formula_weight         466.90
_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                90.71(5)
_cell_angle_beta                 103.86(5)
_cell_angle_gamma                83.88(4)
_cell_formula_units_Z            2
_cell_length_a                   7.523(4)
_cell_length_b                   11.723(6)
_cell_length_c                   6.955(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120.1
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.1
_cell_volume                     592.1(6)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3715
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             441.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2244
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0013Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2244
_reflns_number_total             3449
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic9004449_si_003.cif
_cod_data_source_block           '_Cytidine_(Rigaku_Master_f'
_cod_original_formula_sum        'C8 H4 Cl1.50 Cu N2 S2 Se2 '
_cod_database_code               4302252
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se(1) Se -0.03923(9) 0.33884(6) 0.71660(11) 0.01271(16) Uani 1.00 1 d . . .
Se(2) Se 0.28347(9) 0.50726(6) 0.81392(11) 0.01430(17) Uani 1.00 1 d . . .
Cu(1) Cu 0.05443(13) 0.05060(8) 0.69747(15) 0.0194(2) Uani 1.00 1 d . . .
Cl(1) Cl -0.2149(2) 0.09721(15) 0.4619(3) 0.0203(4) Uani 1.00 1 d . . .
Cl(2) Cl 0.0000 0.0000 1.0000 0.0234(6) Uani 1.00 2 d S . .
S(1) S -0.3325(2) 0.57468(16) 0.6822(2) 0.0166(4) Uani 1.00 1 d . . .
S(2) S -0.0334(2) 0.72240(15) 0.7707(2) 0.0170(4) Uani 1.00 1 d . . .
N(1) N 0.2488(8) 0.1613(4) 0.7597(9) 0.0132(13) Uani 1.00 1 d . . .
N(2) N 0.5278(7) 0.3077(5) 0.8460(9) 0.0152(14) Uani 1.00 1 d . . .
C(1) C 0.4300(9) 0.1204(5) 0.8002(11) 0.0156(16) Uani 1.00 1 d . . .
C(2) C 0.5643(9) 0.1936(6) 0.8435(12) 0.0175(16) Uani 1.00 1 d . . .
C(3) C 0.2100(8) 0.2741(5) 0.7644(10) 0.0116(15) Uani 1.00 1 d . . .
C(4) C 0.3503(9) 0.3485(5) 0.8090(11) 0.0145(16) Uani 1.00 1 d . . .
C(5) C 0.0286(8) 0.4881(5) 0.7549(11) 0.0147(16) Uani 1.00 1 d . . .
C(6) C -0.0968(8) 0.5842(5) 0.7388(10) 0.0118(15) Uani 1.00 1 d . . .
C(7) C -0.3941(10) 0.7198(7) 0.6749(12) 0.0223(19) Uani 1.00 1 d . . .
C(8) C -0.2562(11) 0.7880(6) 0.7166(12) 0.0211(18) Uani 1.00 1 d . . .
H(1) H 0.4638 0.0400 0.7997 0.019 Uiso 1.00 1 c R . .
H(2) H 0.6895 0.1620 0.8735 0.020 Uiso 1.00 1 c R . .
H(3) H -0.5196 0.7509 0.6422 0.026 Uiso 1.00 1 c R . .
H(4) H -0.2808 0.8692 0.7166 0.024 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)
;
Se Se -0.093 2.226
;
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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(3) Se(1) C(5) 92.2(2) yes . . .
C(4) Se(2) C(5) 92.2(2) yes . . .
Cl(1) Cu(1) Cl(1) 102.73(7) yes . . 2_556
Cl(1) Cu(1) Cl(2) 111.94(7) yes . . .
Cl(1) Cu(1) N(1) 120.33(16) yes . . .
Cl(1) Cu(1) Cl(2) 116.09(6) yes 2_556 . .
Cl(1) Cu(1) N(1) 99.14(18) yes 2_556 . .
Cl(2) Cu(1) N(1) 106.40(18) yes . . .
Cu(1) Cl(1) Cu(1) 77.27(6) yes . . 2_556
Cu(1) Cl(2) Cu(1) 180.00(4) yes . . 2_557
C(6) S(1) C(7) 95.4(3) yes . . .
C(6) S(2) C(8) 94.8(3) yes . . .
Cu(1) N(1) C(1) 119.7(4) yes . . .
Cu(1) N(1) C(3) 123.5(4) yes . . .
C(1) N(1) C(3) 116.8(6) yes . . .
C(2) N(2) C(4) 116.3(6) yes . . .
N(1) C(1) C(2) 120.9(6) yes . . .
N(2) C(2) C(1) 123.2(6) yes . . .
Se(1) C(3) N(1) 119.8(5) yes . . .
Se(1) C(3) C(4) 118.5(4) yes . . .
N(1) C(3) C(4) 121.7(5) yes . . .
Se(2) C(4) N(2) 119.9(5) yes . . .
Se(2) C(4) C(3) 119.0(4) yes . . .
N(2) C(4) C(3) 121.1(6) yes . . .
Se(1) C(5) Se(2) 118.0(3) yes . . .
Se(1) C(5) C(6) 123.3(5) yes . . .
Se(2) C(5) C(6) 118.7(5) yes . . .
S(1) C(6) S(2) 115.1(3) yes . . .
S(1) C(6) C(5) 121.7(5) yes . . .
S(2) C(6) C(5) 123.1(5) yes . . .
S(1) C(7) C(8) 117.1(5) yes . . .
S(2) C(8) C(7) 117.6(5) yes . . .
N(1) C(1) H(1) 119.4 no . . .
C(2) C(1) H(1) 119.7 no . . .
N(2) C(2) H(2) 118.2 no . . .
C(1) C(2) H(2) 118.6 no . . .
S(1) C(7) H(3) 121.4 no . . .
C(8) C(7) H(3) 121.5 no . . .
S(2) C(8) H(4) 121.0 no . . .
C(7) C(8) H(4) 121.4 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Se(1) C(3) 1.899(6) yes . .
Se(1) C(5) 1.873(7) yes . .
Se(2) C(4) 1.877(6) yes . .
Se(2) C(5) 1.899(6) yes . .
Cu(1) Cl(1) 2.2986(18) yes . .
Cu(1) Cl(1) 2.415(2) yes . 2_556
Cu(1) Cl(2) 2.3328(11) yes . .
Cu(1) N(1) 2.025(6) yes . .
S(1) C(6) 1.737(6) yes . .
S(1) C(7) 1.713(8) yes . .
S(2) C(6) 1.734(6) yes . .
S(2) C(8) 1.724(7) yes . .
N(1) C(1) 1.359(8) yes . .
N(1) C(3) 1.325(8) yes . .
N(2) C(2) 1.337(9) yes . .
N(2) C(4) 1.335(8) yes . .
C(1) C(2) 1.371(10) yes . .
C(3) C(4) 1.416(9) yes . .
C(5) C(6) 1.378(8) yes . .
C(7) C(8) 1.352(11) yes . .
C(1) H(1) 0.950 no . .
C(2) H(2) 0.950 no . .
C(7) H(3) 0.950 no . .
C(8) H(4) 0.950 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Se(1) S(2) 3.546(2) ? . 2_567
Se(2) S(1) 3.403(2) ? . 1_655
Se(2) S(1) 3.568(2) ? . 2_567
Se(2) N(2) 3.352(5) ? . 2_667
Cl(1) S(2) 3.599(2) ? . 2_566
Cl(1) C(2) 3.566(8) ? . 1_455
Cl(1) C(7) 3.395(7) ? . 2_466
Cl(2) C(8) 3.585(7) ? . 1_545
Cl(2) C(8) 3.585(7) ? . 2_567
S(1) Se(2) 3.403(2) ? . 1_455
S(1) Se(2) 3.568(2) ? . 2_567
S(1) C(4) 3.512(8) ? . 2_566
S(2) Se(1) 3.546(2) ? . 2_567
S(2) Cl(1) 3.599(2) ? . 2_566
N(1) C(8) 3.387(10) ? . 2_566
N(2) Se(2) 3.352(5) ? . 2_667
N(2) C(7) 3.540(10) ? . 2_566
C(2) Cl(1) 3.566(8) ? . 1_655
C(3) C(8) 3.505(11) ? . 2_566
C(4) S(1) 3.512(8) ? . 2_566
C(4) C(7) 3.533(11) ? . 2_566
C(5) C(5) 3.478(10) ? . 2_566
C(5) C(5) 3.542(11) ? . 2_567
C(5) C(6) 3.535(10) ? . 2_567
C(6) C(5) 3.535(10) ? . 2_567
C(7) Cl(1) 3.395(7) ? . 2_466
C(7) N(2) 3.540(10) ? . 2_566
C(7) C(4) 3.533(11) ? . 2_566
C(8) Cl(2) 3.585(7) ? . 1_565
C(8) N(1) 3.387(10) ? . 2_566
C(8) C(3) 3.505(11) ? . 2_566
Se(1) H(2) 3.418 ? . 1_455
Cu(1) H(2) 3.398 ? . 1_455
Cu(1) H(4) 3.494 ? . 1_545
Cl(1) H(2) 3.179 ? . 1_455
Cl(1) H(3) 2.503 ? . 2_466
Cl(1) H(4) 3.369 ? . 1_545
Cl(2) H(2) 2.819 ? . 1_455
Cl(2) H(2) 2.819 ? . 2_657
Cl(2) H(4) 3.052 ? . 1_545
Cl(2) H(4) 3.052 ? . 2_567
S(2) H(2) 3.500 ? . 2_667
N(1) H(4) 3.390 ? . 2_566
N(2) H(3) 3.444 ? . 2_566
C(1) H(1) 3.265 ? . 2_657
C(1) H(4) 3.598 ? . 1_645
C(1) H(4) 3.499 ? . 2_566
C(2) H(3) 3.378 ? . 2_566
C(8) H(1) 3.565 ? . 1_465
H(1) C(1) 3.265 ? . 2_657
H(1) C(8) 3.565 ? . 1_645
H(1) H(1) 2.858 ? . 2_657
H(1) H(3) 3.548 ? . 1_645
H(1) H(4) 2.778 ? . 1_645
H(2) Se(1) 3.418 ? . 1_655
H(2) Cu(1) 3.398 ? . 1_655
H(2) Cl(1) 3.179 ? . 1_655
H(2) Cl(2) 2.819 ? . 1_655
H(2) S(2) 3.500 ? . 2_667
H(2) H(4) 3.589 ? . 1_645
H(3) Cl(1) 2.503 ? . 2_466
H(3) N(2) 3.444 ? . 2_566
H(3) C(2) 3.378 ? . 2_566
H(3) H(1) 3.548 ? . 1_465
H(4) Cu(1) 3.494 ? . 1_565
H(4) Cl(1) 3.369 ? . 1_565
H(4) Cl(2) 3.052 ? . 1_565
H(4) N(1) 3.390 ? . 2_566
H(4) C(1) 3.598 ? . 1_465
H(4) C(1) 3.499 ? . 2_566
H(4) H(1) 2.778 ? . 1_465
H(4) H(2) 3.589 ? . 1_465
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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(3) Se(1) C(5) Se(2) 0.6(4) ? . . . .
C(3) Se(1) C(5) C(6) 179.5(6) ? . . . .
C(5) Se(1) C(3) N(1) 178.8(6) ? . . . .
C(5) Se(1) C(3) C(4) 0.3(4) ? . . . .
C(4) Se(2) C(5) Se(1) -1.1(4) ? . . . .
C(4) Se(2) C(5) C(6) -180.0(5) ? . . . .
C(5) Se(2) C(4) N(2) -179.1(6) ? . . . .
C(5) Se(2) C(4) C(3) 1.3(6) ? . . . .
Cl(2) Cu(1) Cl(1) Cu(1) -125.25(5) ? . . . 2_556
Cl(1) Cu(1) N(1) C(1) -142.6(5) ? . . . .
Cl(1) Cu(1) N(1) C(3) 37.7(6) ? . . . .
N(1) Cu(1) Cl(1) Cu(1) 108.7(2) ? . . . 2_556
Cl(2) Cu(1) Cl(1) Cu(1) 122.50(5) ? . . 2_556 2_556
Cl(1) Cu(1) N(1) C(1) -31.9(5) ? 2_556 . . .
Cl(1) Cu(1) N(1) C(3) 148.4(5) ? 2_556 . . .
N(1) Cu(1) Cl(1) Cu(1) -124.11(17) ? . . 2_556 2_556
Cl(2) Cu(1) N(1) C(1) 88.8(5) ? . . . .
Cl(2) Cu(1) N(1) C(3) -90.9(5) ? . . . .
C(6) S(1) C(7) C(8) -1.8(7) ? . . . .
C(7) S(1) C(6) S(2) 2.5(5) ? . . . .
C(7) S(1) C(6) C(5) -176.9(6) ? . . . .
C(6) S(2) C(8) C(7) 1.1(7) ? . . . .
C(8) S(2) C(6) S(1) -2.3(5) ? . . . .
C(8) S(2) C(6) C(5) 177.1(7) ? . . . .
Cu(1) N(1) C(1) C(2) -179.8(4) ? . . . .
Cu(1) N(1) C(3) Se(1) 1.4(8) ? . . . .
Cu(1) N(1) C(3) C(4) 179.9(3) ? . . . .
C(1) N(1) C(3) Se(1) -178.3(5) ? . . . .
C(1) N(1) C(3) C(4) 0.2(8) ? . . . .
C(3) N(1) C(1) C(2) -0.1(10) ? . . . .
C(2) N(2) C(4) Se(2) 178.8(5) ? . . . .
C(2) N(2) C(4) C(3) -1.6(11) ? . . . .
C(4) N(2) C(2) C(1) 1.8(12) ? . . . .
N(1) C(1) C(2) N(2) -1.0(12) ? . . . .
Se(1) C(3) C(4) Se(2) -1.2(8) ? . . . .
Se(1) C(3) C(4) N(2) 179.3(5) ? . . . .
N(1) C(3) C(4) Se(2) -179.7(4) ? . . . .
N(1) C(3) C(4) N(2) 0.7(11) ? . . . .
Se(1) C(5) C(6) S(1) 0.4(7) ? . . . .
Se(1) C(5) C(6) S(2) -179.0(4) ? . . . .
Se(2) C(5) C(6) S(1) 179.2(4) ? . . . .
Se(2) C(5) C(6) S(2) -0.2(7) ? . . . .
S(1) C(7) C(8) S(2) 0.5(8) ? . . . .
