#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207846.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_7207846
loop_
_publ_author_name
'Qiao, Yong-Zhen'
'Fu, Wen-Zhen'
'Yue, Jun-Ming'
'Liu, Xiu-Cun'
'Niu, Yun-Yin'
'Hou, Hong-Wei'
_publ_section_title
;
 Role of cooperative templates in the self-assembly process of microporous
 structures: syntheses and characterization of 12 new silver
 halide/thiocyanate supramolecular polymers
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3241
_journal_paper_doi               10.1039/c2ce06687d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H16 Ag Br N4 S2'
_chemical_formula_weight         540.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                107.703(2)
_cell_angle_beta                 96.284(2)
_cell_angle_gamma                90.253(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1005(10)
_cell_length_b                   11.1349(13)
_cell_length_c                   11.5011(13)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.53
_cell_volume                     981.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5526
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.285
_exptl_absorpt_correction_T_max  0.7139
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    conser
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0451
_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)+(0.0562P)²+0.5161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2573
_reflns_number_total             3600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06687d.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ag1 Ag 0.46421(6) 0.73050(4) 0.94581(4) 0.0647(2) Uani 1 1 d .
Br1 Br 1.26488(10) 0.53987(7) 1.53546(7) 0.0874(3) Uani 1 1 d .
S1 S 0.2254(2) 0.56294(14) 0.86331(15) 0.0679(4) Uani 1 1 d .
S2 S 0.5561(2) 0.82297(12) 0.78325(13) 0.0610(4) Uani 1 1 d .
N1 N 1.2570(5) 0.9406(4) 1.4596(4) 0.0558(11) Uani 1 1 d .
N2 N 1.1079(5) 0.8402(4) 1.2075(4) 0.0495(10) Uani 1 1 d .
N3 N 0.3534(7) 0.3712(5) 0.9504(5) 0.0839(17) Uani 1 1 d .
N4 N 0.5891(6) 1.0805(4) 0.9101(4) 0.0610(12) Uani 1 1 d .
C1 C 1.3246(7) 0.9918(7) 1.5749(6) 0.0674(16) Uani 1 1 d .
H1A H 1.3832 0.9399 1.6133 0.081 Uiso 1 1 calc R
C2 C 1.3137(8) 1.1175(7) 1.6420(6) 0.0708(17) Uani 1 1 d .
H2A H 1.3651 1.1490 1.7222 0.085 Uiso 1 1 calc R
C3 C 1.2264(8) 1.1928(6) 1.5878(6) 0.0685(16) Uani 1 1 d .
H3A H 1.2178 1.2776 1.6306 0.082 Uiso 1 1 calc R
C4 C 1.1483(6) 1.1435(5) 1.4665(5) 0.0513(13) Uani 1 1 d .
C5 C 1.1695(6) 1.0147(5) 1.4050(4) 0.0465(12) Uani 1 1 d .
C6 C 1.0883(6) 0.9613(5) 1.2815(5) 0.0462(12) Uani 1 1 d .
C7 C 0.9775(6) 1.0378(5) 1.2319(5) 0.0537(13) Uani 1 1 d .
C8 C 0.8849(7) 0.9845(7) 1.1185(6) 0.0680(17) Uani 1 1 d .
H8A H 0.8109 1.0334 1.0868 0.082 Uiso 1 1 calc R
C9 C 0.9006(8) 0.8627(7) 1.0537(6) 0.0741(19) Uani 1 1 d .
H9A H 0.8353 0.8263 0.9792 0.089 Uiso 1 1 calc R
C10 C 1.0152(7) 0.7937(6) 1.1001(6) 0.0670(16) Uani 1 1 d .
H10A H 1.0285 0.7105 1.0542 0.080 Uiso 1 1 calc R
C11 C 1.0445(8) 1.2180(6) 1.4112(6) 0.0652(15) Uani 1 1 d .
H11A H 1.0347 1.3031 1.4522 0.078 Uiso 1 1 calc R
C12 C 0.9612(7) 1.1657(6) 1.3005(6) 0.0653(16) Uani 1 1 d .
H12A H 0.8897 1.2148 1.2670 0.078 Uiso 1 1 calc R
C13 C 1.2411(7) 0.7547(5) 1.2342(5) 0.0556(13) Uani 1 1 d .
H13A H 1.2831 0.7084 1.1580 0.067 Uiso 1 1 calc R
H13B H 1.3327 0.8057 1.2884 0.067 Uiso 1 1 calc R
C14 C 1.1778(7) 0.6625(5) 1.2930(6) 0.0629(15) Uani 1 1 d .
H14A H 1.0787 0.6172 1.2439 0.075 Uiso 1 1 calc R
H14B H 1.1492 0.7073 1.3743 0.075 Uiso 1 1 calc R
C15 C 1.3154(10) 0.5681(6) 1.3026(7) 0.084(2) Uani 1 1 d .
H15A H 1.3427 0.5244 1.2207 0.101 Uiso 1 1 calc R
H15B H 1.4145 0.6152 1.3496 0.101 Uiso 1 1 calc R
C16 C 1.2697(11) 0.4757(6) 1.3594(6) 0.096(2) Uani 1 1 d .
H16A H 1.3477 0.4085 1.3423 0.116 Uiso 1 1 calc R
H16B H 1.1605 0.4393 1.3215 0.116 Uiso 1 1 calc R
C17 C 0.3030(7) 0.4525(5) 0.9164(5) 0.0549(13) Uani 1 1 d .
C18 C 0.5747(6) 0.9740(5) 0.8592(4) 0.0440(11) 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'
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
N3 Ag1 N4 105.82(19) 2_667 2_677
N3 Ag1 S2 121.69(16) 2_667 .
N4 Ag1 S2 97.74(11) 2_677 .
N3 Ag1 S1 100.84(13) 2_667 .
N4 Ag1 S1 117.88(13) 2_677 .
S2 Ag1 S1 113.73(5) . .
C17 S1 Ag1 99.33(19) . .
C18 S2 Ag1 101.62(17) . .
C1 N1 C5 117.9(5) . .
C10 N2 C6 120.8(5) . .
C10 N2 C13 114.6(5) . .
C6 N2 C13 124.4(4) . .
C17 N3 Ag1 157.2(5) . 2_667
C18 N4 Ag1 156.4(4) . 2_677
N1 C1 C2 124.3(6) . .
N1 C1 H1A 117.8 . .
C2 C1 H1A 117.8 . .
C3 C2 C1 118.1(6) . .
C3 C2 H2A 120.9 . .
C1 C2 H2A 120.9 . .
C2 C3 C4 120.3(6) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C3 C4 C5 117.3(5) . .
C3 C4 C11 121.2(5) . .
C5 C4 C11 121.3(5) . .
N1 C5 C4 122.0(5) . .
N1 C5 C6 119.6(5) . .
C4 C5 C6 118.3(4) . .
N2 C6 C7 117.1(5) . .
N2 C6 C5 124.6(4) . .
C7 C6 C5 118.3(5) . .
C8 C7 C12 121.2(5) . .
C8 C7 C6 119.3(6) . .
C12 C7 C6 119.5(5) . .
C9 C8 C7 121.0(6) . .
C9 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C8 C9 C10 118.5(6) . .
C8 C9 H9A 120.8 . .
C10 C9 H9A 120.8 . .
N2 C10 C9 123.0(6) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
C12 C11 C4 119.8(6) . .
C12 C11 H11A 120.1 . .
C4 C11 H11A 120.1 . .
C11 C12 C7 122.3(5) . .
C11 C12 H12A 118.8 . .
C7 C12 H12A 118.8 . .
C14 C13 N2 112.3(4) . .
C14 C13 H13A 109.1 . .
N2 C13 H13A 109.1 . .
C14 C13 H13B 109.1 . .
N2 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
C13 C14 C15 108.9(5) . .
C13 C14 H14A 109.9 . .
C15 C14 H14A 109.9 . .
C13 C14 H14B 109.9 . .
C15 C14 H14B 109.9 . .
H14A C14 H14B 108.3 . .
C16 C15 C14 114.0(6) . .
C16 C15 H15A 108.8 . .
C14 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
C14 C15 H15B 108.8 . .
H15A C15 H15B 107.6 . .
C15 C16 Br1 115.0(5) . .
C15 C16 H16A 108.5 . .
Br1 C16 H16A 108.5 . .
C15 C16 H16B 108.5 . .
Br1 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
N3 C17 S1 177.3(5) . .
N4 C18 S2 178.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.311(5) 2_667
Ag1 N4 2.325(5) 2_677
Ag1 S2 2.5648(15) .
Ag1 S1 2.5717(16) .
Br1 C16 1.936(7) .
S1 C17 1.631(6) .
S2 C18 1.640(5) .
N1 C1 1.328(7) .
N1 C5 1.342(6) .
N2 C10 1.328(7) .
N2 C6 1.379(7) .
N2 C13 1.510(6) .
N3 C17 1.150(7) .
N3 Ag1 2.311(5) 2_667
N4 C18 1.151(6) .
N4 Ag1 2.325(5) 2_677
C1 C2 1.386(9) .
C1 H1A 0.9300 .
C2 C3 1.349(9) .
C2 H2A 0.9300 .
C3 C4 1.409(8) .
C3 H3A 0.9300 .
C4 C5 1.414(7) .
C4 C11 1.417(8) .
C5 C6 1.442(7) .
C6 C7 1.431(7) .
C7 C8 1.388(8) .
C7 C12 1.417(8) .
C8 C9 1.349(9) .
C8 H8A 0.9300 .
C9 C10 1.373(9) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.332(8) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.507(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.553(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.442(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 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
N3 Ag1 S1 C17 -1.0(3) 2_667
N4 Ag1 S1 C17 -115.5(2) 2_677
S2 Ag1 S1 C17 130.9(2) .
N3 Ag1 S2 C18 -103.2(2) 2_667
N4 Ag1 S2 C18 10.9(2) 2_677
S1 Ag1 S2 C18 135.98(19) .
C5 N1 C1 C2 -1.4(9) .
N1 C1 C2 C3 1.2(9) .
C1 C2 C3 C4 0.4(9) .
C2 C3 C4 C5 -1.6(8) .
C2 C3 C4 C11 174.6(5) .
C1 N1 C5 C4 0.0(7) .
C1 N1 C5 C6 -177.4(5) .
C3 C4 C5 N1 1.5(7) .
C11 C4 C5 N1 -174.8(5) .
C3 C4 C5 C6 178.9(5) .
C11 C4 C5 C6 2.6(7) .
C10 N2 C6 C7 -6.5(7) .
C13 N2 C6 C7 168.3(4) .
C10 N2 C6 C5 172.7(5) .
C13 N2 C6 C5 -12.6(7) .
N1 C5 C6 N2 -7.6(7) .
C4 C5 C6 N2 174.9(4) .
N1 C5 C6 C7 171.5(4) .
C4 C5 C6 C7 -6.0(7) .
N2 C6 C7 C8 5.8(7) .
C5 C6 C7 C8 -173.4(5) .
N2 C6 C7 C12 -175.7(5) .
C5 C6 C7 C12 5.1(7) .
C12 C7 C8 C9 -179.9(6) .
C6 C7 C8 C9 -1.4(8) .
C7 C8 C9 C10 -2.5(9) .
C6 N2 C10 C9 2.7(8) .
C13 N2 C10 C9 -172.5(5) .
C8 C9 C10 N2 2.0(9) .
C3 C4 C11 C12 -174.2(6) .
C5 C4 C11 C12 1.9(8) .
C4 C11 C12 C7 -2.8(9) .
C8 C7 C12 C11 177.8(6) .
C6 C7 C12 C11 -0.7(8) .
C10 N2 C13 C14 -86.6(6) .
C6 N2 C13 C14 98.4(6) .
N2 C13 C14 C15 173.2(5) .
C13 C14 C15 C16 179.2(6) .
C14 C15 C16 Br1 -73.3(8) .
Ag1 N3 C17 S1 166(12) 2_667
Ag1 S1 C17 N3 -161(13) .
Ag1 N4 C18 S2 155(18) 2_677
Ag1 S2 C18 N4 176(100) .
