#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:31:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179635 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/99/4509979.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_4509979
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 Cl N4 O4 S'
_chemical_formula_sum            'C10 H8 Ag Cl N4 O4 S'
_chemical_formula_weight         423.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 127.0540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5081(6)
_cell_length_b                   13.1649(9)
_cell_length_c                   13.5056(10)
_cell_measurement_reflns_used    4160
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.415
_cell_measurement_theta_min      2.442
_cell_volume                     1349.16(16)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0355
_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)+(0.0603P)²+2.9882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                2143
_reflns_number_total             2377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401581q_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.54946(6) 0.26498(3) 0.89263(4) 0.05143(18) Uani 1 1 d .
C1 C 0.4722(6) 0.5002(3) 0.8631(4) 0.0354(9) Uani 1 1 d .
H1 H 0.5860 0.5168 0.8915 0.042 Uiso 1 1 calc R
C2 C 0.2421(6) 0.4165(3) 0.8065(5) 0.0450(11) Uani 1 1 d .
H2 H 0.1670 0.3623 0.7880 0.054 Uiso 1 1 calc R
C3 C 0.1964(6) 0.5157(3) 0.7933(5) 0.0440(11) Uani 1 1 d .
H3 H 0.0878 0.5422 0.7660 0.053 Uiso 1 1 calc R
C4 C 0.3548(6) 0.6761(3) 0.8255(4) 0.0356(9) Uani 1 1 d .
C5 C 0.2181(7) 0.7410(4) 0.7591(6) 0.0573(14) Uani 1 1 d .
H5 H 0.1006 0.7210 0.7084 0.069 Uiso 1 1 calc R
C6 C 0.2747(7) 0.8430(4) 0.7755(5) 0.0602(15) Uani 1 1 d .
H6 H 0.1980 0.8977 0.7364 0.072 Uiso 1 1 calc R
C7 C 0.4505(5) 0.8528(3) 0.8534(4) 0.0351(9) Uani 1 1 d .
C8 C 0.7283(6) 0.9539(4) 0.9518(5) 0.0513(12) Uani 1 1 d .
H8 H 0.8103 0.9021 0.9781 0.062 Uiso 1 1 calc R
C9 C 0.7606(6) 1.0540(3) 0.9649(5) 0.0510(12) Uani 1 1 d .
H9 H 0.8707 1.0835 1.0025 0.061 Uiso 1 1 calc R
C10 C 0.4834(6) 1.0372(3) 0.8722(4) 0.0379(9) Uani 1 1 d .
H10 H 0.3653 1.0515 0.8339 0.046 Uiso 1 1 calc R
N1 N 0.4144(5) 0.4071(3) 0.8510(3) 0.0389(8) Uani 1 1 d .
N2 N 0.3445(5) 0.5689(3) 0.8288(3) 0.0351(8) Uani 1 1 d .
N3 N 0.5505(4) 0.9428(3) 0.8918(3) 0.0342(8) Uani 1 1 d .
N4 N 0.6067(5) 1.1061(3) 0.9144(4) 0.0407(8) Uani 1 1 d .
S1 S 0.55496(14) 0.73729(8) 0.91094(13) 0.0444(3) Uani 1 1 d .
Cl1 Cl 1.03591(18) 0.33827(10) 1.09652(15) 0.0646(4) Uani 1 1 d U
O1 O 0.8470(5) 0.3685(3) 1.0122(4) 0.0739(11) Uani 1 1 d U
O2 O 1.1245(5) 0.3471(4) 1.2313(4) 0.0851(13) Uani 1 1 d U
O3 O 1.1292(6) 0.4078(3) 1.0608(5) 0.0820(14) Uani 1 1 d U
O4 O 1.0581(6) 0.2359(3) 1.0583(5) 0.0705(11) Uani 1 1 d U
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N4 Ag1 N1 162.41(15) 1_545 .
N4 Ag1 O1 109.34(14) 1_545 .
N1 Ag1 O1 87.79(13) . .
N1 C1 N2 111.1(4) . .
N1 C1 H1 124.5 . .
N2 C1 H1 124.5 . .
C3 C2 N1 110.5(4) . .
C3 C2 H2 124.8 . .
N1 C2 H2 124.8 . .
C2 C3 N2 105.4(4) . .
C2 C3 H3 127.3 . .
N2 C3 H3 127.3 . .
C5 C4 N2 126.5(4) . .
C5 C4 S1 112.5(3) . .
N2 C4 S1 121.0(3) . .
C4 C5 C6 112.0(4) . .
C4 C5 H5 124.0 . .
C6 C5 H5 124.0 . .
C7 C6 C5 113.0(4) . .
C7 C6 H6 123.5 . .
C5 C6 H6 123.5 . .
C6 C7 N3 128.0(4) . .
C6 C7 S1 112.1(3) . .
N3 C7 S1 119.9(3) . .
C9 C8 N3 106.5(4) . .
C9 C8 H8 126.7 . .
N3 C8 H8 126.7 . .
C8 C9 N4 109.7(4) . .
C8 C9 H9 125.2 . .
N4 C9 H9 125.2 . .
N4 C10 N3 111.1(4) . .
N4 C10 H10 124.5 . .
N3 C10 H10 124.5 . .
C1 N1 C2 105.7(4) . .
C1 N1 Ag1 130.0(3) . .
C2 N1 Ag1 124.3(3) . .
C1 N2 C3 107.3(3) . .
C1 N2 C4 127.7(4) . .
C3 N2 C4 125.0(4) . .
C10 N3 C8 106.6(4) . .
C10 N3 C7 124.7(3) . .
C8 N3 C7 128.6(4) . .
C10 N4 C9 106.1(4) . .
C10 N4 Ag1 122.1(3) . 1_565
C9 N4 Ag1 131.8(3) . 1_565
C4 S1 C7 90.4(2) . .
O2 Cl1 O1 116.8(3) . .
O2 Cl1 O4 113.5(3) . .
O1 Cl1 O4 109.4(3) . .
O2 Cl1 O3 109.3(3) . .
O1 Cl1 O3 105.0(3) . .
O4 Cl1 O3 101.5(3) . .
Cl1 O1 Ag1 133.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.137(3) 1_545
Ag1 N1 2.143(3) .
Ag1 O1 2.639(4) .
C1 N1 1.313(5) .
C1 N2 1.353(5) .
C1 H1 0.9300 .
C2 C3 1.354(6) .
C2 N1 1.369(6) .
C2 H2 0.9300 .
C3 N2 1.375(5) .
C3 H3 0.9300 .
C4 C5 1.349(7) .
C4 N2 1.417(5) .
C4 S1 1.719(4) .
C5 C6 1.414(7) .
C5 H5 0.9300 .
C6 C7 1.341(7) .
C6 H6 0.9300 .
C7 N3 1.408(5) .
C7 S1 1.724(4) .
C8 C9 1.340(7) .
C8 N3 1.373(6) .
C8 H8 0.9300 .
C9 N4 1.369(6) .
C9 H9 0.9300 .
C10 N4 1.310(6) .
C10 N3 1.348(6) .
C10 H10 0.9300 .
N4 Ag1 2.137(3) 1_565
Cl1 O2 1.479(5) .
Cl1 O1 1.489(4) .
Cl1 O4 1.503(4) .
Cl1 O3 1.540(4) .
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 C2 C3 N2 1.0(6) . .
N2 C4 C5 C6 -179.2(5) . .
S1 C4 C5 C6 0.8(7) . .
C4 C5 C6 C7 -0.3(8) . .
C5 C6 C7 N3 -179.0(5) . .
C5 C6 C7 S1 -0.4(7) . .
N3 C8 C9 N4 0.0(6) . .
N2 C1 N1 C2 0.3(5) . .
N2 C1 N1 Ag1 -178.4(3) . .
C3 C2 N1 C1 -0.8(6) . .
C3 C2 N1 Ag1 178.0(3) . .
N4 Ag1 N1 C1 179.5(4) 1_545 .
O1 Ag1 N1 C1 12.3(4) . .
N4 Ag1 N1 C2 1.0(7) 1_545 .
O1 Ag1 N1 C2 -166.2(4) . .
N1 C1 N2 C3 0.3(5) . .
N1 C1 N2 C4 -178.0(4) . .
C2 C3 N2 C1 -0.8(5) . .
C2 C3 N2 C4 177.6(4) . .
C5 C4 N2 C1 159.1(5) . .
S1 C4 N2 C1 -20.9(6) . .
C5 C4 N2 C3 -18.9(8) . .
S1 C4 N2 C3 161.1(4) . .
N4 C10 N3 C8 0.8(5) . .
N4 C10 N3 C7 -177.8(4) . .
C9 C8 N3 C10 -0.5(6) . .
C9 C8 N3 C7 178.1(4) . .
C6 C7 N3 C10 11.9(7) . .
S1 C7 N3 C10 -166.6(3) . .
C6 C7 N3 C8 -166.4(5) . .
S1 C7 N3 C8 15.1(6) . .
N3 C10 N4 C9 -0.8(5) . .
N3 C10 N4 Ag1 177.0(3) . 1_565
C8 C9 N4 C10 0.5(6) . .
C8 C9 N4 Ag1 -177.0(4) . 1_565
C5 C4 S1 C7 -0.8(4) . .
N2 C4 S1 C7 179.1(4) . .
C6 C7 S1 C4 0.7(4) . .
N3 C7 S1 C4 179.4(3) . .
O2 Cl1 O1 Ag1 -98.0(4) . .
O4 Cl1 O1 Ag1 32.6(4) . .
O3 Cl1 O1 Ag1 140.8(3) . .
N4 Ag1 O1 Cl1 -6.5(4) 1_545 .
N1 Ag1 O1 Cl1 169.4(4) . .
