#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509976.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_4509976
loop_
_publ_author_name
'Hu, Bin'
'Tao, Tao'
'Bin, Zheng-Yang'
'Peng, Yu-Xin'
'Ma, Bin-Bin'
'Huang, Wei'
_publ_section_title
;
 Architectural Diversity for Anion-Mediated Self-Assembly of Four Pairs of
 Silver(I) Polymeric Isomers Having Linear andV-Shaped
 Imidazole/Thiophene/Imidazole Bridging Spacers
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              300
_journal_paper_doi               10.1021/cg401581q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C10 H8 Ag N4 S, C2 F3 O2'
_chemical_formula_sum            'C12 H8 Ag F3 N4 O2 S'
_chemical_formula_weight         437.16
_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                 119.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.457(12)
_cell_length_b                   8.367(4)
_cell_length_c                   15.214(9)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.923
_cell_measurement_theta_min      2.592
_cell_volume                     2935(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6899
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.8594
_exptl_absorpt_correction_T_min  0.8347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.105
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1162P)²+0.7627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                1947
_reflns_number_total             2563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401581q_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4509976
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
Ag1 Ag -0.00802(2) 0.99728(5) 0.35974(4) 0.0520(3) Uani 1 1 d .
C5 C 0.0895(2) 0.7504(7) 0.4043(4) 0.0432(13) Uani 1 1 d .
H5 H 0.1148 0.8318 0.4098 0.052 Uiso 1 1 calc R
C7 C 0.0553(3) 0.5130(6) 0.4061(6) 0.0468(15) Uani 1 1 d .
H7 H 0.0519 0.4038 0.4132 0.056 Uiso 1 1 calc R
C6 C 0.0139(2) 0.6240(8) 0.3793(4) 0.0485(14) Uani 1 1 d .
H6 H -0.0242 0.6021 0.3628 0.058 Uiso 1 1 calc R
C2 C 0.1611(3) 0.5386(7) 0.4500(4) 0.0408(13) Uani 1 1 d .
C1 C 0.2087(2) 0.5877(7) 0.5351(4) 0.0493(14) Uani 1 1 d .
H1 H 0.2078 0.6530 0.5838 0.059 Uiso 1 1 calc R
C4 C 0.2327(2) 0.4158(7) 0.4311(4) 0.0465(14) Uani 1 1 d .
H4 H 0.2497 0.3550 0.4015 0.056 Uiso 1 1 calc R
C3 C 0.1746(2) 0.4356(7) 0.3906(4) 0.0367(12) Uani 1 1 d .
C8 C 0.0966(2) 0.2437(7) 0.2911(4) 0.0416(12) Uani 1 1 d .
H8 H 0.0945 0.1992 0.3453 0.050 Uiso 1 1 calc R
C9 C 0.0809(3) 0.2939(8) 0.1420(5) 0.0646(19) Uani 1 1 d .
H9 H 0.0652 0.2897 0.0724 0.078 Uiso 1 1 calc R
C10 C 0.1238(3) 0.3946(8) 0.2047(4) 0.0551(16) Uani 1 1 d .
H10 H 0.1428 0.4702 0.1867 0.066 Uiso 1 1 calc R
C11 C 0.1119(2) 1.1297(7) 0.5610(4) 0.0455(13) Uani 1 1 d .
C12 C 0.1568(3) 1.1422(9) 0.6733(5) 0.0565(16) Uani 1 1 d .
F1 F 0.1868(3) 1.0088(6) 0.7056(5) 0.112(2) Uani 1 1 d .
F2 F 0.1353(2) 1.1777(7) 0.7322(3) 0.1001(16) Uani 1 1 d .
F3 F 0.1960(2) 1.2565(7) 0.6893(4) 0.1000(16) Uani 1 1 d .
N2 N 0.03466(19) 0.7727(6) 0.3794(3) 0.0442(11) Uani 1 1 d .
N1 N 0.10404(18) 0.5954(5) 0.4209(3) 0.0383(10) Uani 1 1 d .
N3 N 0.13310(18) 0.3625(5) 0.2994(3) 0.0370(10) Uani 1 1 d .
N4 N 0.06440(19) 0.1991(6) 0.1971(3) 0.0446(11) Uani 1 1 d .
O1 O 0.06090(18) 1.1363(7) 0.5401(3) 0.0697(13) Uani 1 1 d .
O2 O 0.1324(2) 1.1140(8) 0.5053(3) 0.0779(16) Uani 1 1 d .
S1 S 0.27045(8) 0.51439(18) 0.54148(16) 0.0574(5) 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
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 Ag1 N4 165.59(18) . 2_565
N2 Ag1 O1 100.93(16) . .
N4 Ag1 O1 93.46(16) 2_565 .
N2 Ag1 O1 86.73(17) . 5_576
N4 Ag1 O1 95.82(16) 2_565 5_576
O1 Ag1 O1 83.45(16) . 5_576
N2 Ag1 Ag1 80.41(12) . 2
N4 Ag1 Ag1 90.05(12) 2_565 2
O1 Ag1 Ag1 128.32(10) . 2
O1 Ag1 Ag1 147.35(10) 5_576 2
N2 C5 N1 111.4(5) . .
N2 C5 H5 124.3 . .
N1 C5 H5 124.3 . .
C6 C7 N1 105.2(5) . .
C6 C7 H7 127.4 . .
N1 C7 H7 127.4 . .
C7 C6 N2 111.5(5) . .
C7 C6 H6 124.3 . .
N2 C6 H6 124.3 . .
C1 C2 C3 112.8(5) . .
C1 C2 N1 122.8(5) . .
C3 C2 N1 124.2(5) . .
C2 C1 S1 111.2(5) . .
C2 C1 H1 124.4 . .
S1 C1 H1 124.4 . .
C3 C4 S1 112.2(5) . .
C3 C4 H4 123.9 . .
S1 C4 H4 123.9 . .
C4 C3 N3 123.5(5) . .
C4 C3 C2 111.6(5) . .
N3 C3 C2 124.9(5) . .
N4 C8 N3 111.4(5) . .
N4 C8 H8 124.3 . .
N3 C8 H8 124.3 . .
C10 C9 N4 109.6(5) . .
C10 C9 H9 125.2 . .
N4 C9 H9 125.2 . .
C9 C10 N3 106.0(5) . .
C9 C10 H10 127.0 . .
N3 C10 H10 127.0 . .
O2 C11 O1 129.3(6) . .
O2 C11 C12 114.7(5) . .
O1 C11 C12 116.0(5) . .
F2 C12 F1 108.7(6) . .
F2 C12 F3 105.7(6) . .
F1 C12 F3 105.5(6) . .
F2 C12 C11 114.7(5) . .
F1 C12 C11 110.7(6) . .
F3 C12 C11 111.0(5) . .
C5 N2 C6 104.8(5) . .
C5 N2 Ag1 126.6(4) . .
C6 N2 Ag1 128.3(4) . .
C5 N1 C7 107.0(5) . .
C5 N1 C2 122.8(5) . .
C7 N1 C2 130.2(5) . .
C8 N3 C10 107.3(5) . .
C8 N3 C3 125.7(4) . .
C10 N3 C3 127.0(5) . .
C8 N4 C9 105.7(5) . .
C8 N4 Ag1 128.2(4) . 2_545
C9 N4 Ag1 125.3(4) . 2_545
C11 O1 Ag1 110.6(4) . .
C11 O1 Ag1 129.1(4) . 5_576
Ag1 O1 Ag1 96.55(16) . 5_576
C4 S1 C1 92.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.136(5) .
Ag1 N4 2.136(5) 2_565
Ag1 O1 2.702(5) .
Ag1 O1 2.760(5) 5_576
Ag1 Ag1 3.566(2) 2
C5 N2 1.320(7) .
C5 N1 1.341(7) .
C5 H5 0.9300 .
C7 C6 1.337(9) .
C7 N1 1.380(8) .
C7 H7 0.9300 .
C6 N2 1.360(8) .
C6 H6 0.9300 .
C2 C1 1.353(8) .
C2 C3 1.414(8) .
C2 N1 1.431(7) .
C1 S1 1.702(6) .
C1 H1 0.9300 .
C4 C3 1.356(7) .
C4 S1 1.689(6) .
C4 H4 0.9300 .
C3 N3 1.419(7) .
C8 N4 1.309(7) .
C8 N3 1.348(7) .
C8 H8 0.9300 .
C9 C10 1.358(9) .
C9 N4 1.371(8) .
C9 H9 0.9300 .
C10 N3 1.363(7) .
C10 H10 0.9300 .
C11 O2 1.216(7) .
C11 O1 1.227(7) .
C11 C12 1.533(8) .
C12 F2 1.311(7) .
C12 F1 1.316(8) .
C12 F3 1.341(8) .
N4 Ag1 2.136(5) 2_545
O1 Ag1 2.760(5) 5_576
