#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:07:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180412 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208178.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_7208178
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            'C24 H24 Ag2 Br4 K0 N2 S0'
_chemical_formula_weight         875.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.219(5)
_cell_length_b                   17.560(3)
_cell_length_c                   12.807(3)
_cell_measurement_reflns_used    1087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3046
_cell_measurement_theta_min      3.2987
_cell_volume                     2644.8(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5069
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    7.539
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.65031
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0445
_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)+(0.0615P)²+1.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                1739
_reflns_number_total             2461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25103e.txt
_cod_data_source_block           5
_cod_original_cell_volume        2644.9(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7208178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C12 C 0.5405(8) 0.3441(6) 0.2427(19) 0.215(10) Uani 1 1 d .
H12 H 0.5654 0.3915 0.2262 0.258 Uiso 1 1 calc R
C10 C 0.7003(10) 0.2738(5) 0.3521(9) 0.101(3) Uani 1 1 d .
H10A H 0.6574 0.2600 0.4029 0.121 Uiso 1 1 calc R
H10B H 0.7342 0.3235 0.3720 0.121 Uiso 1 1 calc R
Ag1 Ag 1.00133(5) 0.46771(3) 0.12495(4) 0.0670(2) Uani 1 1 d .
Br1 Br 0.99175(7) 0.61190(4) 0.05776(6) 0.0586(2) Uani 1 1 d .
Br2 Br 0.82875(6) 0.41893(4) 0.20457(6) 0.0562(2) Uani 1 1 d .
C6 C 0.9679(6) 0.1065(4) 0.3826(5) 0.0494(16) Uani 1 1 d .
C7 C 0.8523(7) 0.0862(4) 0.3666(6) 0.0604(19) Uani 1 1 d .
H7 H 0.8332 0.0349 0.3661 0.073 Uiso 1 1 calc R
N1 N 0.7941(5) 0.2131(4) 0.3533(6) 0.0667(17) Uani 1 1 d .
C11 C 0.6283(9) 0.2749(6) 0.2444(9) 0.099(3) Uani 1 1 d .
H11A H 0.5880 0.2270 0.2269 0.119 Uiso 1 1 calc R
H11B H 0.6721 0.2839 0.1927 0.119 Uiso 1 1 calc R
C4 C 1.1037(6) 0.2106(5) 0.3965(5) 0.0575(18) Uani 1 1 d .
H4 H 1.1200 0.2623 0.3950 0.069 Uiso 1 1 calc R
C2 C 1.1655(8) 0.0806(5) 0.4133(6) 0.073(2) Uani 1 1 d .
H2 H 1.2246 0.0456 0.4236 0.088 Uiso 1 1 calc R
C5 C 0.9890(6) 0.1852(4) 0.3814(4) 0.0446(16) Uani 1 1 d .
C1 C 1.0578(7) 0.0557(4) 0.3986(6) 0.0619(19) Uani 1 1 d .
H1 H 1.0437 0.0037 0.3992 0.074 Uiso 1 1 calc R
C9 C 0.8992(6) 0.2363(4) 0.3655(6) 0.0573(19) Uani 1 1 d .
H9 H 0.9137 0.2882 0.3634 0.069 Uiso 1 1 calc R
C8 C 0.7700(7) 0.1380(4) 0.3521(6) 0.065(2) Uani 1 1 d .
H8 H 0.6950 0.1223 0.3410 0.078 Uiso 1 1 calc R
C3 C 1.1886(7) 0.1579(5) 0.4131(6) 0.069(2) Uani 1 1 d .
H3 H 1.2634 0.1741 0.4245 0.083 Uiso 1 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
C12 C12 C11 130.4(8) 2_655 .
C11 C10 N1 106.1(8) . .
Br1 Ag1 Br2 121.12(3) . 2_755
Br1 Ag1 Br2 116.73(3) . .
Br2 Ag1 Br2 95.79(4) 2_755 .
Br1 Ag1 Br1 102.54(3) . 5_765
Br2 Ag1 Br1 109.35(4) 2_755 5_765
Br2 Ag1 Br1 111.45(4) . 5_765
Br1 Ag1 Ag1 108.081(19) . 2_755
Br2 Ag1 Ag1 53.83(3) 2_755 2_755
Br2 Ag1 Ag1 53.63(3) . 2_755
Br1 Ag1 Ag1 149.38(2) 5_765 2_755
Ag1 Br1 Ag1 77.46(3) . 5_765
Ag1 Br2 Ag1 72.54(3) 2_755 .
C5 C6 C1 119.5(7) . .
C5 C6 C7 115.1(7) . .
C1 C6 C7 125.4(7) . .
C8 C7 C6 122.3(7) . .
C9 N1 C8 120.4(7) . .
C9 N1 C10 118.7(7) . .
C8 N1 C10 120.6(7) . .
C10 C11 C12 104.8(11) . .
C3 C4 C5 119.0(7) . .
C1 C2 C3 120.6(8) . .
C9 C5 C6 119.7(6) . .
C9 C5 C4 121.6(6) . .
C6 C5 C4 118.7(7) . .
C2 C1 C6 121.0(8) . .
N1 C9 C5 121.7(7) . .
C7 C8 N1 120.8(7) . .
C4 C3 C2 121.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C12 C12 1.06(2) 2_655
C12 C11 1.618(13) .
C10 C11 1.421(14) .
C10 N1 1.562(12) .
Ag1 Br1 2.6665(10) .
Ag1 Br2 2.7113(14) 2_755
Ag1 Br2 2.7180(12) .
Ag1 Br1 2.7467(10) 5_765
Ag1 Ag1 3.2121(13) 2_755
Br1 Ag1 2.7467(10) 5_765
Br2 Ag1 2.7113(14) 2_755
C6 C5 1.408(9) .
C6 C1 1.386(10) .
C6 C7 1.417(10) .
C7 C8 1.331(10) .
N1 C9 1.316(9) .
N1 C8 1.351(9) .
C4 C3 1.363(11) .
C4 C5 1.433(9) .
C2 C1 1.351(11) .
C2 C3 1.387(12) .
C5 C9 1.389(9) .
