#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:25:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180261 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/47/7114773.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_7114773
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)(NC5H4SSH4C5N).MeCN
_chemical_formula_sum            'C12 H11 Cu I N3 S2'
_chemical_formula_weight         451.80
_chemical_name_common            cuipss
_chemical_name_systematic
; 
? 
;
_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                94.48(4)
_cell_angle_beta                 96.63(3)
_cell_angle_gamma                106.11(4)
_cell_formula_units_Z            2
_cell_length_a                   8.745(2)
_cell_length_b                   8.955(4)
_cell_length_c                   10.636(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      12.75
_cell_volume                     789.5(5)
_computing_cell_refinement       'STADI-4 (stoe & cie, 1996a)'
_computing_data_collection       'STADI-4 (stoe & cie, 1996a)'
_computing_data_reduction        'X-RED (stoe & cie, 1996b)'
_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      220.0(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'STOE STADI-4 FOUR-CIRCLE DIFFRACTOMETER D092'
_diffrn_measurement_method       omega-theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2775
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        'variations +- 3.2%'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.591
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+4.8943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                2415
_reflns_number_total             2775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103612m.txt
_cod_data_source_block           cuipss
_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^)+(0.0338P)^2^+4.8943P] 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^)+(0.0338P)^2^+4.8943P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114773
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
I I 0.60432(5) 0.81734(5) 0.90995(4) 0.04307(15) Uani 1 d .
Cu Cu 0.45444(9) 1.03224(8) 0.88760(7) 0.0358(2) Uani 1 d .
S1 S -0.25800(18) 0.72629(18) 0.53392(16) 0.0390(4) Uani 1 d .
S2 S -0.27185(19) 0.50363(18) 0.46712(14) 0.0380(4) Uani 1 d .
N1 N 0.2352(6) 0.9285(6) 0.7751(5) 0.0337(11) Uani 1 d .
C11 C 0.1758(7) 0.7741(7) 0.7407(6) 0.0344(13) Uani 1 d .
H11A H 0.2390 0.7088 0.7682 0.041 Uiso 1 calc R
C12 C 0.0280(7) 0.7040(7) 0.6676(6) 0.0360(13) Uani 1 d .
H12A H -0.0093 0.5936 0.6468 0.043 Uiso 1 calc R
C13 C -0.0645(7) 0.7978(7) 0.6254(6) 0.0337(13) Uani 1 d .
C14 C -0.0060(8) 0.9579(7) 0.6602(6) 0.0394(14) Uani 1 d .
H14A H -0.0669 1.0255 0.6335 0.047 Uiso 1 calc R
C15 C 0.1422(8) 1.0172(7) 0.7342(6) 0.0388(14) Uani 1 d .
H15A H 0.1810 1.1271 0.7578 0.047 Uiso 1 calc R
N2 N -0.4324(6) 0.1908(6) 0.7732(5) 0.0360(11) Uani 1 d .
C21 C -0.3949(7) 0.1389(7) 0.6628(6) 0.0381(14) Uani 1 d .
H21A H -0.4033 0.0308 0.6476 0.046 Uiso 1 calc R
C22 C -0.3454(8) 0.2319(7) 0.5706(6) 0.0392(14) Uani 1 d .
H22A H -0.3205 0.1888 0.4938 0.047 Uiso 1 calc R
C23 C -0.3319(7) 0.3913(6) 0.5911(5) 0.0308(12) Uani 1 d .
C24 C -0.3686(7) 0.4459(7) 0.7047(6) 0.0373(14) Uani 1 d .
H24A H -0.3599 0.5538 0.7227 0.045 Uiso 1 calc R
C25 C -0.4178(8) 0.3445(7) 0.7920(6) 0.0390(14) Uani 1 d .
H25A H -0.4429 0.3850 0.8697 0.047 Uiso 1 calc R
N1S N 0.9516(11) 0.6290(10) 1.2234(9) 0.089(3) Uani 1 d .
C1S C 0.9929(10) 0.6798(9) 1.1370(8) 0.059(2) Uani 1 d .
C2S C 1.0473(12) 0.7474(14) 1.0250(10) 0.087(3) Uani 1 d .
H2S1 H 1.1608 0.8083 1.0452 0.130 Uiso 1 calc R
H2S2 H 0.9831 0.8161 0.9978 0.130 Uiso 1 calc R
H2S3 H 1.0350 0.6637 0.9562 0.130 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
Cu I Cu 59.17(4) . 2_677
N2 Cu N1 101.3(2) 1_665 .
N2 Cu Cu 132.07(15) 1_665 2_677
N1 Cu Cu 126.59(15) . 2_677
N2 Cu I 109.06(14) 1_665 .
N1 Cu I 107.43(14) . .
Cu Cu I 60.51(4) 2_677 .
N2 Cu I 109.57(15) 1_665 2_677
N1 Cu I 106.80(14) . 2_677
Cu Cu I 60.33(4) 2_677 2_677
I Cu I 120.83(4) . 2_677
C13 S1 S2 104.1(2) . .
C23 S2 S1 105.2(2) . .
C11 N1 C15 116.3(5) . .
C11 N1 Cu 123.8(4) . .
C15 N1 Cu 119.9(4) . .
N1 C11 C12 124.0(5) . .
C11 C12 C13 118.7(6) . .
C12 C13 C14 118.5(6) . .
C12 C13 S1 124.3(5) . .
C14 C13 S1 117.2(4) . .
C15 C14 C13 118.8(5) . .
N1 C15 C14 123.8(6) . .
C21 N2 C25 116.4(5) . .
C21 N2 Cu 119.5(4) . 1_445
C25 N2 Cu 123.1(4) . 1_445
N2 C21 C22 124.0(5) . .
C21 C22 C23 119.0(6) . .
C24 C23 C22 117.4(5) . .
C24 C23 S2 125.9(5) . .
C22 C23 S2 116.7(5) . .
C25 C24 C23 119.9(6) . .
N2 C25 C24 123.3(6) . .
N1S C1S C2S 179.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I Cu 2.6224(13) .
I Cu 2.6271(13) 2_677
Cu N2 2.060(5) 1_665
Cu N1 2.069(5) .
Cu Cu 2.5916(17) 2_677
Cu I 2.6271(13) 2_677
S1 C13 1.772(6) .
S1 S2 2.030(2) .
S2 C23 1.761(6) .
N1 C11 1.339(7) .
N1 C15 1.346(8) .
C11 C12 1.382(8) .
C12 C13 1.383(8) .
C13 C14 1.386(8) .
C14 C15 1.378(9) .
N2 C21 1.338(8) .
N2 C25 1.344(8) .
N2 Cu 2.060(5) 1_445
C21 C22 1.368(9) .
C22 C23 1.396(8) .
C23 C24 1.374(8) .
C24 C25 1.371(9) .
N1S C1S 1.110(10) .
C1S C2S 1.448(12) .
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_publ_flag
C13 S1 S2 C23 83.6(3) . y
C15 N1 C11 C12 -0.1(9) . ?
N1 C11 C12 C13 0.9(9) . ?
C11 C12 C13 C14 -1.1(9) . ?
C11 C12 C13 S1 -178.6(5) . ?
S2 S1 C13 C12 -16.4(6) . ?
S2 S1 C13 C14 166.0(4) . ?
C12 C13 C14 C15 0.6(9) . ?
S1 C13 C14 C15 178.3(5) . ?
C11 N1 C15 C14 -0.5(9) . ?
Cu N1 C15 C14 -179.3(5) . ?
C13 C14 C15 N1 0.2(10) . ?
C25 N2 C21 C22 -0.6(9) . ?
Cu N2 C21 C22 168.4(5) 1_445 ?
N2 C21 C22 C23 0.1(10) . ?
C21 C22 C23 C24 0.5(9) . ?
C21 C22 C23 S2 -178.6(5) . ?
S1 S2 C23 C24 3.1(6) . ?
S1 S2 C23 C22 -177.9(4) . ?
C22 C23 C24 C25 -0.6(9) . ?
S2 C23 C24 C25 178.4(5) . ?
C21 N2 C25 C24 0.4(9) . ?
Cu N2 C25 C24 -168.2(5) 1_445 ?
C23 C24 C25 N2 0.2(10) . ?
