#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208179.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_7208179
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         '0.25(Ag8 I16), 0.5(C48 H52 N4)'
_chemical_formula_sum            'C24 H26 Ag2 I4 N2'
_chemical_formula_weight         1065.81
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-09-22
_audit_creation_method
;
Olex2 1.1
(compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.679(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2749(9)
_cell_length_b                   13.4627(3)
_cell_length_c                   13.9207(7)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3109
_cell_measurement_theta_min      2.9493
_cell_volume                     2859.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_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, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -42.00 -14.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -17.1323 109.0000 -169.0000 28

2 omega -16.00 23.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -17.1323 -109.0000 -10.0000 39

3 omega -53.00 -12.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 -37.0000 -90.0000 41

4 omega 14.00 67.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 -109.0000 169.0000 53

5 omega 10.00 57.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 37.0000 120.0000 47

6 omega 16.00 47.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 -109.0000 -10.0000 31

7 omega -51.00 92.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 0.0000 -90.0000 143

8 omega -6.00 49.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 19.6323 37.0000 0.0000 55
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0295929000
_diffrn_orient_matrix_UB_12      -0.0176927000
_diffrn_orient_matrix_UB_13      0.0103100000
_diffrn_orient_matrix_UB_21      0.0330478000
_diffrn_orient_matrix_UB_22      0.0048951000
_diffrn_orient_matrix_UB_23      0.0635024000
_diffrn_orient_matrix_UB_31      -0.0139147000
_diffrn_orient_matrix_UB_32      0.0493896000
_diffrn_orient_matrix_UB_33      -0.0026301000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11659
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.1733
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0323
_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)+(0.0269P)²+7.3969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2516
_reflns_number_total             2927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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_cell_volume        2858.9(2)
_cod_database_code               7208179
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C24H26N2Ag2I4
_reflns_odcompleteness_completeness 99.80
_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+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.64365(2) 0.60685(3) 0.37040(3) 0.04914(11) Uani 1 1 d . . .
I2 I 0.46579(3) 0.35676(3) 0.41616(4) 0.06098(13) Uani 1 1 d . . .
Ag1 Ag 0.50088(3) 0.54713(3) 0.36986(4) 0.06413(15) Uani 1 1 d . . .
N1 N 0.8078(3) 0.4522(3) 0.7278(4) 0.0448(10) Uani 1 1 d . A .
C1 C 0.9613(3) 0.4797(3) 0.8489(4) 0.0353(10) Uani 1 1 d . . .
C2 C 1.0477(3) 0.4432(4) 0.9207(4) 0.0443(12) Uani 1 1 d . . .
H2 H 1.0579 0.3752 0.9336 0.053 Uiso 1 1 calc R . .
C3 C 1.1161(3) 0.5070(4) 0.9711(5) 0.0503(13) Uani 1 1 d . . .
H3 H 1.1731 0.4825 1.0175 0.060 Uiso 1 1 calc R . .
C4 C 1.1012(4) 0.6097(4) 0.9536(5) 0.0536(14) Uani 1 1 d . . .
H4 H 1.1487 0.6528 0.9905 0.064 Uiso 1 1 calc R . .
C5 C 1.0190(4) 0.6469(4) 0.8841(5) 0.0493(13) Uani 1 1 d . . .
H5 H 1.0104 0.7151 0.8719 0.059 Uiso 1 1 calc R . .
C6 C 0.9465(3) 0.5834(3) 0.8301(4) 0.0398(11) Uani 1 1 d . . .
C7 C 0.8589(4) 0.6166(4) 0.7581(5) 0.0511(13) Uani 1 1 d . . .
H7 H 0.8472 0.6843 0.7446 0.061 Uiso 1 1 calc R . .
C8 C 0.7920(4) 0.5524(4) 0.7089(5) 0.0502(13) Uani 1 1 d . . .
H8 H 0.7347 0.5759 0.6617 0.060 Uiso 1 1 calc R . .
C9 C 0.8887(3) 0.4168(4) 0.7953(5) 0.0432(11) Uani 1 1 d . . .
H9 H 0.8974 0.3486 0.8073 0.052 Uiso 1 1 calc R . .
C10 C 0.7303(4) 0.3844(5) 0.6716(6) 0.0694(18) Uani 1 1 d D . .
H10A H 0.7227 0.3683 0.7326 0.083 Uiso 0.681(10) 1 calc PR A 1
H10B H 0.6784 0.4202 0.6070 0.083 Uiso 0.681(10) 1 calc PR A 1
H10C H 0.7430 0.3350 0.7311 0.083 Uiso 0.319(10) 1 calc PR A 2
H10D H 0.6804 0.4229 0.6513 0.083 Uiso 0.319(10) 1 calc PR A 2
C11 C 0.7358(6) 0.2908(7) 0.6213(8) 0.051(2) Uani 0.681(10) 1 d P A 1
H11A H 0.6814 0.2547 0.5848 0.061 Uiso 0.681(10) 1 calc PR A 1
H11B H 0.7824 0.2509 0.6883 0.061 Uiso 0.681(10) 1 calc PR A 1
C12 C 0.7519(7) 0.2989(8) 0.5279(10) 0.053(2) Uani 0.681(10) 1 d P . 1
H12A H 0.7086 0.3433 0.4638 0.063 Uiso 0.681(10) 1 calc PR A 1
H12B H 0.8091 0.3284 0.5661 0.063 Uiso 0.681(10) 1 calc PR A 1
C11A C 0.7061(12) 0.3329(14) 0.5611(16) 0.051(2) Uani 0.319(10) 1 d PD A 2
H11C H 0.6909 0.3838 0.5018 0.061 Uiso 0.319(10) 1 calc PR A 2
H11D H 0.6530 0.2957 0.5291 0.061 Uiso 0.319(10) 1 calc PR A 2
C12A C 0.7698(16) 0.2620(16) 0.565(3) 0.053(2) Uani 0.319(10) 1 d PD . 2
H12C H 0.8267 0.2931 0.6058 0.063 Uiso 0.319(10) 1 calc PR A 2
H12D H 0.7769 0.2019 0.6090 0.063 Uiso 0.319(10) 1 calc PR A 2
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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -1 -13 0.0772 -6.0514 -1.0191 -12.9805 0.0633 -1.0293 0.0680
-27 2 12 0.0586 -27.0120 1.9689 12.0262 0.8885 -0.1194 0.4415
-14 14 12 0.0947 -14.0053 13.9753 12.0136 0.2911 0.3685 0.8535
15 3 -20 0.0639 14.9578 3.0013 -20.0007 -0.7020 -0.7611 -0.0073
-16 -15 10 0.1220 -15.9755 -14.9988 10.0063 0.8413 0.0340 -0.5448
2 6 -16 0.0762 1.9435 5.9826 -15.9856 -0.3282 -0.9216 0.3105
6 17 4 0.1078 6.0002 16.9944 3.9952 -0.4370 0.5352 0.7453
23 -1 -2 0.0405 23.0359 -0.9671 -2.0295 -0.6855 0.6277 -0.3630
-23 1 2 0.0819 -23.0359 0.9671 2.0295 0.6855 -0.6277 0.3630
24 -1 -18 0.0560 23.9858 -0.9796 -18.0163 -0.8782 -0.3562 -0.3348
26 1 -16 0.0565 25.9931 1.0230 -16.0200 -0.9525 -0.1533 -0.2690
-26 4 16 0.0728 -26.0000 3.9718 16.0220 0.8643 0.1776 0.5158
-8 3 -11 0.0747 -8.0540 2.9756 -10.9780 0.0725 -0.9487 0.2879
6 1 13 0.0757 6.0514 1.0191 12.9805 -0.0633 1.0293 -0.0680
10 -18 -3 0.0856 10.0329 -17.9690 -3.0180 -0.0101 0.0520 -1.0192
-9 -16 -2 0.1066 -9.0005 -15.9980 -1.9926 0.5289 -0.5023 -0.6597
-10 17 2 0.1073 -10.0347 16.9692 2.0185 0.0175 -0.1204 0.9724
-11 -16 10 0.1184 -10.9652 -15.9905 9.9992 0.7105 0.1943 -0.6635
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
Ag1 I1 Ag1 70.78(2) . 2_655
Ag1 I2 Ag1 84.098(17) . 5_666
I1 Ag1 I1 99.876(18) . 2_655
I1 Ag1 I2 120.96(2) 2_655 5_666
I1 Ag1 I2 105.055(19) . 5_666
I1 Ag1 Ag1 54.632(17) . 2_655
I1 Ag1 Ag1 54.588(16) 2_655 2_655
I2 Ag1 I1 108.881(19) . 2_655
I2 Ag1 I1 128.19(2) . .
I2 Ag1 I2 95.901(17) . 5_666
I2 Ag1 Ag1 151.905(13) 5_666 2_655
I2 Ag1 Ag1 111.907(14) . 2_655
C8 N1 C10 117.7(5) . .
C9 N1 C8 121.2(4) . .
C9 N1 C10 121.1(5) . .
C2 C1 C6 119.5(4) . .
C9 C1 C2 122.1(4) . .
C9 C1 C6 118.4(4) . .
C3 C2 C1 120.0(5) . .
C2 C3 C4 120.3(5) . .
C5 C4 C3 121.0(5) . .
C4 C5 C6 120.4(5) . .
C5 C6 C1 118.7(5) . .
C5 C6 C7 123.8(5) . .
C7 C6 C1 117.5(4) . .
C8 C7 C6 121.2(5) . .
C7 C8 N1 120.3(5) . .
N1 C9 C1 121.4(4) . .
C11 C10 N1 115.4(5) . .
C11 C10 C11A 34.4(7) . .
C11A C10 N1 114.0(8) . .
C10 C11 C12 117.2(8) . .
C12 C12 C11 114.1(10) 7_656 .
C10 C11A C12A 121.2(18) . .
C12A C12A C11A 107(2) 7_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ag1 2.8625(6) .
I1 Ag1 2.8641(7) 2_655
I2 Ag1 2.8238(5) .
I2 Ag1 2.9360(7) 5_666
Ag1 I1 2.8641(7) 2_655
Ag1 I2 2.9360(7) 5_666
Ag1 Ag1 3.3166(10) 2_655
N1 C8 1.372(6) .
N1 C9 1.323(6) .
N1 C10 1.500(6) .
C1 C2 1.407(7) .
C1 C6 1.417(6) .
C1 C9 1.399(7) .
C2 C3 1.355(7) .
C3 C4 1.403(8) .
C4 C5 1.351(8) .
C5 C6 1.401(7) .
C6 C7 1.410(7) .
C7 C8 1.340(8) .
C10 C11 1.477(10) .
C10 C11A 1.479(14) .
C11 C12 1.515(13) .
C12 C12 1.51(2) 7_656
C11A C12A 1.527(18) .
C12A C12A 1.52(6) 7_656
