#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:25:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180261 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/47/7114774.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_7114774
loop_
_publ_author_name
'Blake, Alexander J.'
'Brooks, Neil R.'
'Champness, Neil R.'
'Crew, Marcello'
'Gregory, Duncan H.'
'Hubberstey, Peter'
'Schröder, Martin'
'Deveson, Anne'
'Fenske, Dieter'
'Hanton, Lyall R.'
_publ_section_title
;
 Topological isomerism in coordination polymers
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1432
_journal_paper_doi               10.1039/b103612m
_journal_year                    2001
_chemical_formula_moiety         (CuI)(NC5H4C5H4N)(CH2Cl2)
_chemical_formula_sum            'C11 H10 Cl2 Cu I N2 S2'
_chemical_formula_weight         495.67
_chemical_name_common            (CuI)bpds.CH2CL2
_chemical_name_systematic
; 
copperiodide bipyridyldisulfide dichloromethane solvate
;
_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                113.92(3)
_cell_angle_beta                 97.23(3)
_cell_angle_gamma                92.21(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4250(17)
_cell_length_b                   10.318(2)
_cell_length_c                   10.670(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      6.0
_cell_volume                     837.0(4)
_computing_cell_refinement       'STOE_IPDS software'
_computing_data_collection       'STOE_IPDS software'
_computing_data_reduction        'STOE_IPDS software'
_computing_molecular_graphics    'SHELXTL/PC (version 5.03)(Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  STOE_IPDS
_diffrn_measurement_method       'area detector frames'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5359
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  'not recorded'
_exptl_absorpt_correction_T_min  'not recorded'
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Habitus (W. Herrendorf, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0876P)²+2.4288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                3255
_reflns_number_total             3415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103612m.txt
_cod_data_source_block           ipyscu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+2.4288P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+2.4288P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        837.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114774
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
I1 I 0.30807(4) 1.65061(3) 0.57235(4) 0.04196(18) Uani 1 d .
Cu1 Cu 0.38866(7) 1.38992(6) 0.44700(7) 0.03669(19) Uani 1 d .
S1 S 0.07133(15) 0.96267(12) 0.69510(13) 0.0357(3) Uani 1 d .
S2 S -0.07213(14) 1.07677(13) 0.83118(13) 0.0365(3) Uani 1 d .
N1 N 0.2989(5) 1.2652(4) 0.5376(5) 0.0357(8) Uani 1 d .
C1 C 0.3296(6) 1.1274(5) 0.4962(5) 0.0364(10) Uani 1 d .
H1A H 0.4016 1.0920 0.4310 0.044 Uiso 1 calc R
C2 C 0.2611(6) 1.0352(5) 0.5441(5) 0.0366(10) Uani 1 d .
H2A H 0.2861 0.9392 0.5127 0.044 Uiso 1 calc R
C3 C 0.1561(5) 1.0861(5) 0.6384(5) 0.0326(9) Uani 1 d .
C4 C 0.1211(7) 1.2272(5) 0.6815(6) 0.0402(11) Uani 1 d .
H4A H 0.0479 1.2644 0.7452 0.048 Uiso 1 calc R
C5 C 0.1963(7) 1.3118(5) 0.6287(6) 0.0420(11) Uani 1 d .
H5A H 0.1735 1.4084 0.6590 0.050 Uiso 1 calc R
N2 N 0.2518(5) 1.2988(4) 0.2509(4) 0.0367(8) Uani 1 d .
C6 C 0.0918(6) 1.3068(6) 0.2351(6) 0.0393(10) Uani 1 d .
H6A H 0.0451 1.3614 0.3144 0.047 Uiso 1 calc R
C7 C -0.0066(6) 1.2398(5) 0.1098(6) 0.0389(10) Uani 1 d .
H7A H -0.1191 1.2473 0.1030 0.047 Uiso 1 calc R
C8 C 0.0613(6) 1.1602(5) -0.0076(5) 0.0342(9) Uani 1 d .
C9 C 0.2240(6) 1.1494(6) 0.0064(5) 0.0389(10) Uani 1 d .
H9A H 0.2736 1.0953 -0.0713 0.047 Uiso 1 calc R
C10 C 0.3139(6) 1.2201(6) 0.1382(6) 0.0417(11) Uani 1 d .
H10A H 0.4262 1.2118 0.1484 0.050 Uiso 1 calc R
C1S C 0.3674(15) 0.6176(16) 0.1773(13) 0.109(4) Uani 1 d .
H1SA H 0.3410 0.6616 0.2726 0.131 Uiso 1 calc R
H1SB H 0.4436 0.5461 0.1747 0.131 Uiso 1 calc R
Cl1 Cl 0.1956(5) 0.5326(3) 0.0647(5) 0.1279(13) Uani 1 d .
Cl2 Cl 0.4573(5) 0.7428(6) 0.1428(7) 0.1617(19) Uani 1 d .
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'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 60.47(4) 2_686 . y
N1 Cu1 N2 100.85(17) . . y
N1 Cu1 I1 108.85(12) . 2_686 y
N2 Cu1 I1 109.71(12) . 2_686 y
N1 Cu1 I1 108.80(12) . . y
N2 Cu1 I1 107.48(13) . . y
I1 Cu1 I1 119.53(4) 2_686 . y
N1 Cu1 Cu1 129.85(13) . 2_686 ?
N2 Cu1 Cu1 129.28(13) . 2_686 ?
I1 Cu1 Cu1 59.93(3) 2_686 2_686 ?
I1 Cu1 Cu1 59.60(3) . 2_686 ?
C3 S1 S2 104.42(17) . . ?
C8 S2 S1 103.85(17) 1_556 . ?
C5 N1 C1 117.0(4) . . ?
C5 N1 Cu1 121.9(3) . . ?
C1 N1 Cu1 120.7(3) . . ?
N1 C1 C2 123.3(5) . . ?
C3 C2 C1 118.5(4) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 S1 116.4(4) . . ?
C4 C3 S1 124.3(4) . . ?
C5 C4 C3 118.1(5) . . ?
N1 C5 C4 123.7(5) . . ?
C10 N2 C6 117.2(4) . . ?
C10 N2 Cu1 122.2(4) . . ?
C6 N2 Cu1 120.3(3) . . ?
N2 C6 C7 123.0(5) . . ?
C6 C7 C8 118.9(5) . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 S2 123.8(4) . 1_554 ?
C7 C8 S2 117.1(4) . 1_554 ?
C8 C9 C10 117.8(5) . . ?
N2 C10 C9 124.0(5) . . ?
Cl2 C1S Cl1 113.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6251(9) 2_686 y
I1 Cu1 2.6338(11) . y
Cu1 N1 2.069(4) . y
Cu1 N2 2.075(4) . y
Cu1 I1 2.6251(9) 2_686 ?
Cu1 Cu1 2.6482(16) 2_686 y
S1 C3 1.778(5) . ?
S1 S2 2.0299(19) . ?
S2 C8 1.789(5) 1_556 ?
N1 C5 1.337(7) . ?
N1 C1 1.353(6) . ?
C1 C2 1.388(7) . ?
C2 C3 1.379(7) . ?
C3 C4 1.394(7) . ?
C4 C5 1.388(7) . ?
N2 C10 1.334(7) . ?
N2 C6 1.347(7) . ?
C6 C7 1.371(8) . ?
C7 C8 1.398(7) . ?
C8 C9 1.374(7) . ?
C8 S2 1.789(5) 1_554 ?
C9 C10 1.393(7) . ?
C1S Cl2 1.660(13) . ?
C1S Cl1 1.709(11) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 I1 Cu1 N1 125.81(14) 2_686 . ?
Cu1 I1 Cu1 N2 -125.79(13) 2_686 . ?
Cu1 I1 Cu1 I1 0.0 2_686 2_686 ?
C3 S1 S2 C8 -85.7(2) . 1_556 y
N2 Cu1 N1 C5 -103.3(4) . . ?
I1 Cu1 N1 C5 141.4(4) 2_686 . ?
I1 Cu1 N1 C5 9.6(5) . . ?
Cu1 Cu1 N1 C5 75.2(5) 2_686 . ?
N2 Cu1 N1 C1 70.1(4) . . ?
I1 Cu1 N1 C1 -45.3(4) 2_686 . ?
I1 Cu1 N1 C1 -177.1(4) . . ?
Cu1 Cu1 N1 C1 -111.4(4) 2_686 . ?
C5 N1 C1 C2 -0.4(8) . . ?
Cu1 N1 C1 C2 -174.1(4) . . ?
N1 C1 C2 C3 0.2(8) . . ?
C1 C2 C3 C4 0.5(7) . . ?
C1 C2 C3 S1 179.6(4) . . ?
S2 S1 C3 C2 179.6(3) . . ?
S2 S1 C3 C4 -1.4(5) . . ?
C2 C3 C4 C5 -1.0(8) . . ?
S1 C3 C4 C5 180.0(4) . . ?
C1 N1 C5 C4 -0.1(9) . . ?
Cu1 N1 C5 C4 173.5(5) . . ?
C3 C4 C5 N1 0.8(9) . . ?
N1 Cu1 N2 C10 -108.3(4) . . ?
I1 Cu1 N2 C10 6.4(4) 2_686 . ?
I1 Cu1 N2 C10 137.8(4) . . ?
Cu1 Cu1 N2 C10 73.1(5) 2_686 . ?
N1 Cu1 N2 C6 65.5(4) . . ?
I1 Cu1 N2 C6 -179.7(4) 2_686 . ?
I1 Cu1 N2 C6 -48.3(4) . . ?
Cu1 Cu1 N2 C6 -113.0(4) 2_686 . ?
C10 N2 C6 C7 -0.8(8) . . ?
Cu1 N2 C6 C7 -174.9(4) . . ?
N2 C6 C7 C8 -0.6(8) . . ?
C6 C7 C8 C9 1.2(8) . . ?
C6 C7 C8 S2 -179.2(4) . 1_554 ?
C7 C8 C9 C10 -0.6(8) . . ?
S2 C8 C9 C10 179.9(4) 1_554 . ?
C6 N2 C10 C9 1.5(8) . . ?
Cu1 N2 C10 C9 175.5(4) . . ?
C8 C9 C10 N2 -0.8(9) . . ?
