#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208174.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_7208174
loop_
_publ_author_name
'Song, Li-Sha'
'Wang, Hong-Mei'
'Niu, Yun-Yin'
'Hou, Hong-Wei'
'Zhu, Yu'
_publ_section_title
;
 The anion exchange reaction of bis(isoquinoline) ionic liquids:
 self-assembly, crystal structures and thermal properties of ten novel d10
 metal (Cu, Ag) halide/thiocyanate supramolecular polymers
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4927
_journal_paper_doi               10.1039/c2ce25103e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C13 H11 Cu N3 S2'
_chemical_formula_weight         336.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.643(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3415(9)
_cell_length_b                   10.7795(10)
_cell_length_c                   12.8133(12)
_cell_measurement_reflns_used    3753
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.54
_cell_volume                     1336.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9215
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0408
_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)+(0.0495P)²+0.2681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2830
_reflns_number_total             3276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7208174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 Cu 0.23281(3) 0.50601(3) 0.46345(3) 0.04843(13) Uani 1 1 d .
C1 C 0.2094(2) 0.8712(2) 0.5310(2) 0.0389(5) Uani 1 1 d .
H1 H 0.2297 0.7973 0.5025 0.047 Uiso 1 1 calc R
C2 C 0.1451(2) 0.8672(2) 0.61045(19) 0.0354(5) Uani 1 1 d .
C3 C 0.1049(3) 0.7538(2) 0.6447(2) 0.0511(7) Uani 1 1 d .
H3 H 0.1245 0.6790 0.6173 0.061 Uiso 1 1 calc R
C4 C 0.0368(3) 0.7554(3) 0.7183(3) 0.0598(8) Uani 1 1 d .
H4 H 0.0094 0.6811 0.7410 0.072 Uiso 1 1 calc R
C5 C 0.0077(3) 0.8677(4) 0.7601(2) 0.0618(8) Uani 1 1 d .
H5 H -0.0387 0.8667 0.8104 0.074 Uiso 1 1 calc R
C6 C 0.0457(3) 0.9779(3) 0.7290(2) 0.0483(6) Uani 1 1 d .
H6 H 0.0258 1.0515 0.7582 0.058 Uiso 1 1 calc R
C7 C 0.1153(2) 0.9807(2) 0.6526(2) 0.0358(5) Uani 1 1 d .
C8 C 0.1548(2) 1.0911(2) 0.6132(2) 0.0398(5) Uani 1 1 d .
H8 H 0.1382 1.1670 0.6407 0.048 Uiso 1 1 calc R
C9 C 0.2163(2) 1.0883(2) 0.5365(2) 0.0404(5) Uani 1 1 d .
H9 H 0.2415 1.1621 0.5113 0.048 Uiso 1 1 calc R
C10 C 0.3061(3) 0.9781(3) 0.4084(2) 0.0483(6) Uani 1 1 d .
H10A H 0.2910 1.0582 0.3716 0.058 Uiso 1 1 calc R
H10B H 0.2622 0.9155 0.3527 0.058 Uiso 1 1 calc R
C11 C 0.4606(3) 0.9523(3) 0.4582(2) 0.0446(6) Uani 1 1 d .
H11A H 0.4748 0.8716 0.4940 0.054 Uiso 1 1 calc R
H11B H 0.4976 0.9490 0.3984 0.054 Uiso 1 1 calc R
C12 C -0.0730(2) 0.5821(2) 0.38593(19) 0.0352(5) Uani 1 1 d .
C13 C 0.4841(2) 0.36585(19) 0.43814(19) 0.0345(5) Uani 1 1 d .
N1 N 0.24194(19) 0.97742(19) 0.49551(18) 0.0369(4) Uani 1 1 d .
N2 N -0.1506(2) 0.5616(2) 0.42994(18) 0.0442(5) Uani 1 1 d .
N3 N 0.6012(2) 0.38419(19) 0.47955(18) 0.0423(5) Uani 1 1 d .
S1 S 0.03999(6) 0.61198(6) 0.32415(5) 0.04474(17) Uani 1 1 d .
S2 S 0.31652(6) 0.34094(6) 0.37729(5) 0.04080(16) Uani 1 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'
S S 0.1246 0.1234 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Cu1 N3 119.14(9) 3_566 3_666
N2 Cu1 S2 110.76(7) 3_566 .
N3 Cu1 S2 101.75(6) 3_666 .
N2 Cu1 S1 103.74(6) 3_566 .
N3 Cu1 S1 111.40(6) 3_666 .
S2 Cu1 S1 110.08(3) . .
N1 C1 C2 121.5(2) . .
N1 C1 H1 119.3 . .
C2 C1 H1 119.3 . .
C1 C2 C3 121.4(2) . .
C1 C2 C7 118.3(2) . .
C3 C2 C7 120.2(2) . .
C4 C3 C2 119.1(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 120.6(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 121.5(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C7 119.7(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C8 123.5(2) . .
C6 C7 C2 118.8(2) . .
C8 C7 C2 117.7(2) . .
C9 C8 C7 120.9(2) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C8 C9 N1 120.3(2) . .
C8 C9 H9 119.8 . .
N1 C9 H9 119.8 . .
N1 C10 C11 111.4(2) . .
N1 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N1 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C11 C11 C10 113.5(3) 3_676 .
C11 C11 H11A 108.9 3_676 .
C10 C11 H11A 108.9 . .
C11 C11 H11B 108.9 3_676 .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N2 C12 S1 179.3(2) . .
N3 C13 S2 179.1(2) . .
C1 N1 C9 121.2(2) . .
C1 N1 C10 119.9(2) . .
C9 N1 C10 118.8(2) . .
C12 N2 Cu1 161.40(19) . 3_566
C13 N3 Cu1 153.54(18) . 3_666
C12 S1 Cu1 95.25(8) . .
C13 S2 Cu1 98.63(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.984(2) 3_566
Cu1 N3 1.999(2) 3_666
Cu1 S2 2.4101(7) .
Cu1 S1 2.4408(7) .
C1 N1 1.318(3) .
C1 C2 1.400(3) .
C1 H1 0.9300 .
C2 C3 1.410(3) .
C2 C7 1.414(3) .
C3 C4 1.362(4) .
C3 H3 0.9300 .
C4 C5 1.399(5) .
C4 H4 0.9300 .
C5 C6 1.354(4) .
C5 H5 0.9300 .
C6 C7 1.406(3) .
C6 H6 0.9300 .
C7 C8 1.408(3) .
C8 C9 1.346(3) .
C8 H8 0.9300 .
C9 N1 1.369(3) .
C9 H9 0.9300 .
C10 N1 1.486(3) .
C10 C11 1.523(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.501(5) 3_676
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N2 1.153(3) .
C12 S1 1.658(2) .
C13 N3 1.155(3) .
C13 S2 1.652(2) .
N2 Cu1 1.984(2) 3_566
N3 Cu1 1.999(2) 3_666
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
N1 C1 C2 C3 177.2(2) . .
N1 C1 C2 C7 0.0(3) . .
C1 C2 C3 C4 -176.9(2) . .
C7 C2 C3 C4 0.2(4) . .
C2 C3 C4 C5 -0.4(4) . .
C3 C4 C5 C6 0.1(5) . .
C4 C5 C6 C7 0.4(4) . .
C5 C6 C7 C8 178.0(2) . .
C5 C6 C7 C2 -0.5(4) . .
C1 C2 C7 C6 177.5(2) . .
C3 C2 C7 C6 0.2(3) . .
C1 C2 C7 C8 -1.2(3) . .
C3 C2 C7 C8 -178.4(2) . .
C6 C7 C8 C9 -177.3(2) . .
C2 C7 C8 C9 1.3(3) . .
C7 C8 C9 N1 -0.2(4) . .
N1 C10 C11 C11 -61.7(4) . 3_676
C2 C1 N1 C9 1.2(4) . .
C2 C1 N1 C10 -178.0(2) . .
C8 C9 N1 C1 -1.1(4) . .
C8 C9 N1 C10 178.1(2) . .
C11 C10 N1 C1 -80.9(3) . .
C11 C10 N1 C9 99.8(3) . .
S1 C12 N2 Cu1 -49(19) . 3_566
S2 C13 N3 Cu1 54(16) . 3_666
N2 C12 S1 Cu1 42(19) . .
N2 Cu1 S1 C12 1.71(11) 3_566 .
N3 Cu1 S1 C12 -127.64(10) 3_666 .
S2 Cu1 S1 C12 120.26(9) . .
N3 C13 S2 Cu1 -94(16) . .
N2 Cu1 S2 C13 -109.86(10) 3_566 .
N3 Cu1 S2 C13 17.78(10) 3_666 .
S1 Cu1 S2 C13 136.00(8) . .
