#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208180.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_7208180
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_moiety         'C2 Cu N2 S2, C12 H13 N'
_chemical_formula_sum            'C14 H13 Cu N3 S2'
_chemical_formula_weight         350.93
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-05-04
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                101.940(8)
_cell_angle_beta                 94.339(8)
_cell_angle_gamma                107.730(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1247(7)
_cell_length_b                   9.1320(8)
_cell_length_c                   10.6624(10)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    290.65
_cell_measurement_theta_max      26.3141
_cell_measurement_theta_min      2.9426
_cell_volume                     729.01(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      290.65
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -52.00 44.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -77.0000 30.0000 96

2 omega 58.00 84.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -141.0000 -20.0000 26

3 omega -53.00 42.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -37.0000 -120.0000 95

4 omega -12.00 80.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 77.0000 150.0000 92

5 omega 49.00 74.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -141.0000 -38.0000 25

6 omega -17.00 29.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 37.0000 -30.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0005050000
_diffrn_orient_matrix_UB_12      0.0123829000
_diffrn_orient_matrix_UB_13      0.0678534000
_diffrn_orient_matrix_UB_21      -0.0774783000
_diffrn_orient_matrix_UB_22      -0.0661399000
_diffrn_orient_matrix_UB_23      -0.0107212000
_diffrn_orient_matrix_UB_31      0.0508689000
_diffrn_orient_matrix_UB_32      -0.0503554000
_diffrn_orient_matrix_UB_33      0.0029856000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4712
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2099
_reflns_number_gt                1798
_reflns_number_total             2577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           7
_cod_original_cell_volume        729.02(12)
_cod_database_code               7208180
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C H O N Cu Br K S'
_chemical_oxdiff_usercomment     NYY-04-07
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_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
Cu1 Cu 0.01862(11) 0.51703(10) 0.75475(8) 0.0827(4) Uani 1 1 d .
S1 S -0.0781(2) 0.70870(18) 0.66881(16) 0.0731(5) Uani 1 1 d .
S2 S -0.2813(2) 0.3423(2) 1.08338(18) 0.0826(5) Uani 1 1 d .
N1 N -0.0601(6) 0.6119(6) 0.4048(6) 0.0733(13) Uani 1 1 d .
N2 N -0.1447(7) 0.4196(7) 0.8644(6) 0.0822(15) Uani 1 1 d .
N3 N 0.7398(7) 0.8132(7) 0.2785(6) 0.0816(15) Uani 1 1 d .
C1 C 0.4419(9) 0.7419(9) 0.5770(9) 0.088(2) Uani 1 1 d .
H1 H 0.3496 0.6489 0.5695 0.105 Uiso 1 1 calc R
C2 C 0.4830(11) 0.8575(11) 0.6873(9) 0.099(2) Uani 1 1 d .
H2 H 0.4193 0.8425 0.7552 0.119 Uiso 1 1 calc R
C3 C 0.6183(9) 0.9980(9) 0.7013(8) 0.089(2) Uani 1 1 d .
H3 H 0.6429 1.0762 0.7779 0.107 Uiso 1 1 calc R
C4 C 0.7152(8) 1.0238(8) 0.6058(7) 0.0777(18) Uani 1 1 d .
H4 H 0.8058 1.1187 0.6163 0.093 Uiso 1 1 calc R
C5 C 0.6766(7) 0.9034(7) 0.4887(7) 0.0687(15) Uani 1 1 d .
C6 C 0.5377(7) 0.7606(8) 0.4727(7) 0.0735(17) Uani 1 1 d .
C7 C 0.5024(8) 0.6487(8) 0.3539(9) 0.087(2) Uani 1 1 d .
H7 H 0.4101 0.5542 0.3399 0.104 Uiso 1 1 calc R
C8 C 0.6014(9) 0.6766(9) 0.2591(8) 0.087(2) Uani 1 1 d .
H8 H 0.5749 0.6020 0.1802 0.105 Uiso 1 1 calc R
C9 C 0.7743(8) 0.9234(8) 0.3867(7) 0.0745(17) Uani 1 1 d .
H9 H 0.8660 1.0173 0.3961 0.089 Uiso 1 1 calc R
C10 C 0.8549(11) 0.8394(11) 0.1765(9) 0.099(2) Uani 1 1 d .
H10A H 0.9706 0.9088 0.2181 0.119 Uiso 1 1 calc R
H10B H 0.8653 0.7386 0.1337 0.119 Uiso 1 1 calc R
C11 C 0.7921(10) 0.9085(10) 0.0780(8) 0.091(2) Uani 1 1 d .
H11A H 0.7822 1.0099 0.1198 0.109 Uiso 1 1 calc R
H11B H 0.6768 0.8393 0.0352 0.109 Uiso 1 1 calc R
C12 C 0.9145(9) 0.9322(9) -0.0226(7) 0.0887(19) Uani 1 1 d .
H12A H 0.9408 0.8350 -0.0516 0.106 Uiso 1 1 calc R
H12B H 0.8534 0.9498 -0.0968 0.106 Uiso 1 1 calc R
C13 C -0.0680(7) 0.6507(7) 0.5149(7) 0.0648(14) Uani 1 1 d .
C14 C -0.2008(7) 0.3886(7) 0.9535(7) 0.0696(15) 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'
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'
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
S1 Cu1 S2 109.26(7) . 2_567
N1 Cu1 S1 100.96(16) 2_566 .
N1 Cu1 S2 114.26(15) 2_566 2_567
N2 Cu1 S1 110.92(18) . .
N2 Cu1 S2 100.35(17) . 2_567
N2 Cu1 N1 121.1(2) . 2_566
C13 S1 Cu1 100.8(2) . .
C14 S2 Cu1 98.9(2) . 2_567
C13 N1 Cu1 157.3(5) . 2_566
C14 N2 Cu1 160.9(5) . .
C8 N3 C10 120.4(7) . .
C9 N3 C8 120.7(6) . .
C9 N3 C10 118.9(6) . .
C2 C1 H1 119.7 . .
C2 C1 C6 120.7(7) . .
C6 C1 H1 119.7 . .
C1 C2 H2 119.4 . .
C1 C2 C3 121.2(8) . .
C3 C2 H2 119.4 . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.3(8) . .
C4 C3 H3 119.4 . .
C3 C4 H4 120.5 . .
C3 C4 C5 119.0(6) . .
C5 C4 H4 120.5 . .
C6 C5 C4 120.2(6) . .
C9 C5 C4 121.4(6) . .
C9 C5 C6 118.4(7) . .
C5 C6 C1 117.6(7) . .
C7 C6 C1 124.7(6) . .
C7 C6 C5 117.7(7) . .
C6 C7 H7 119.6 . .
C8 C7 C6 120.7(6) . .
C8 C7 H7 119.6 . .
N3 C8 H8 119.7 . .
C7 C8 N3 120.6(7) . .
C7 C8 H8 119.7 . .
N3 C9 C5 121.8(6) . .
N3 C9 H9 119.1 . .
C5 C9 H9 119.1 . .
N3 C10 H10A 108.7 . .
N3 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C11 C10 N3 114.2(6) . .
C11 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C10 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C10 C11 C12 111.6(6) . .
H11A C11 H11B 108.0 . .
C12 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C11 C12 H12A 108.4 . .
C11 C12 H12B 108.4 . .
C12 C12 C11 115.6(8) 2_775 .
C12 C12 H12A 108.4 2_775 .
C12 C12 H12B 108.4 2_775 .
H12A C12 H12B 107.4 . .
N1 C13 S1 178.9(5) . .
N2 C14 S2 179.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.4318(19) .
Cu1 S2 2.4578(19) 2_567
Cu1 N1 1.973(5) 2_566
Cu1 N2 1.966(6) .
S1 C13 1.633(7) .
S2 Cu1 2.4578(19) 2_567
S2 C14 1.654(7) .
N1 Cu1 1.973(5) 2_566
N1 C13 1.166(8) .
N2 C14 1.135(8) .
N3 C8 1.367(9) .
N3 C9 1.312(9) .
N3 C10 1.497(10) .
C1 H1 0.9300 .
C1 C2 1.350(11) .
C1 C6 1.415(10) .
C2 H2 0.9300 .
C2 C3 1.383(11) .
C3 H3 0.9300 .
C3 C4 1.348(10) .
C4 H4 0.9300 .
C4 C5 1.425(9) .
C5 C6 1.409(8) .
C5 C9 1.403(9) .
C6 C7 1.401(10) .
C7 H7 0.9300 .
C7 C8 1.355(11) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.466(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.521(10) .
C12 C12 1.517(14) 2_775
C12 H12A 0.9700 .
C12 H12B 0.9700 .
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
Cu1 S1 C13 N1 -147(26) . .
Cu1 S2 C14 N2 70(64) 2_567 .
Cu1 N1 C13 S1 149(25) 2_566 .
Cu1 N2 C14 S2 -77(65) . .
S1 Cu1 N2 C14 -108.9(18) . .
S2 Cu1 S1 C13 120.7(2) 2_567 .
S2 Cu1 N2 C14 6.5(18) 2_567 .
N1 Cu1 S1 C13 -0.1(2) 2_566 .
N1 Cu1 N2 C14 133.2(18) 2_566 .
N2 Cu1 S1 C13 -129.6(3) . .
N3 C10 C11 C12 180.0(6) . .
C1 C2 C3 C4 -0.8(12) . .
C1 C6 C7 C8 -179.9(7) . .
C2 C1 C6 C5 0.1(10) . .
C2 C1 C6 C7 -178.7(7) . .
C2 C3 C4 C5 0.0(11) . .
C3 C4 C5 C6 0.8(9) . .
C3 C4 C5 C9 -179.4(6) . .
C4 C5 C6 C1 -0.9(8) . .
C4 C5 C6 C7 178.0(5) . .
C4 C5 C9 N3 180.0(5) . .
C5 C6 C7 C8 1.3(9) . .
C6 C1 C2 C3 0.7(12) . .
C6 C5 C9 N3 -0.2(9) . .
C6 C7 C8 N3 1.3(11) . .
C8 N3 C9 C5 2.8(10) . .
C8 N3 C10 C11 86.4(9) . .
C9 N3 C8 C7 -3.4(10) . .
C9 N3 C10 C11 -93.7(9) . .
C9 C5 C6 C1 179.3(6) . .
C9 C5 C6 C7 -1.8(8) . .
C10 N3 C8 C7 176.5(6) . .
C10 N3 C9 C5 -177.1(6) . .
C10 C11 C12 C12 -73.6(11) . 2_775
