#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:35:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179587 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/52/4505277.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_4505277
loop_
_publ_author_name
'Huang, Zheng'
'Du, Miao'
'Song, Hai-Bin'
'Bu, Xian-He'
_publ_section_title
;
 Effect of Anions on the Framework Formation of Novel AgICoordination
 Polymers with Angular Bridging Ligands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              71
_journal_paper_doi               10.1021/cg0341095
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C13 H8 Ag F3 N4 O4 S'
_chemical_formula_weight         481.16
_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                 95.475(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.536(4)
_cell_length_b                   16.555(8)
_cell_length_c                   16.677(8)
_cell_measurement_reflns_used    765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.73
_cell_measurement_theta_min      3.48
_cell_volume                     1521.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8557
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.709030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0546
_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)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                1802
_reflns_number_total             3108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0341095si20030630_084939.cif
_cod_data_source_block           030428a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1521.6(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505277
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 -0.53769(9) 0.64971(3) 0.26457(3) 0.05194(18) Uani 1 1 d .
N1 N -0.2485(8) 0.6586(3) 0.1865(2) 0.0377(11) Uani 1 1 d .
N2 N 0.3269(8) 0.8293(3) 0.0671(2) 0.0405(12) Uani 1 1 d .
N3 N 0.3416(8) 0.9135(3) 0.0625(2) 0.0388(12) Uani 1 1 d .
N4 N -0.1748(8) 1.1211(3) 0.1615(2) 0.0353(11) Uani 1 1 d .
O1 O 0.0209(6) 0.8818(2) 0.12450(19) 0.0320(9) Uani 1 1 d .
C1 C -0.1552(10) 0.7289(3) 0.1672(3) 0.0340(13) Uani 1 1 d .
H1 H -0.2247 0.7759 0.1851 0.041 Uiso 1 1 calc R
C2 C 0.0411(9) 0.7358(3) 0.1218(3) 0.0302(13) Uani 1 1 d .
C3 C 0.1392(11) 0.6660(3) 0.0950(3) 0.0479(16) Uani 1 1 d .
H3 H 0.2708 0.6680 0.0643 0.057 Uiso 1 1 calc R
C4 C 0.0416(12) 0.5936(4) 0.1138(4) 0.0587(19) Uani 1 1 d .
H4 H 0.1060 0.5456 0.0961 0.070 Uiso 1 1 calc R
C5 C -0.1525(12) 0.5922(3) 0.1591(3) 0.0468(16) Uani 1 1 d .
H5 H -0.2191 0.5425 0.1711 0.056 Uiso 1 1 calc R
C6 C 0.1399(9) 0.8142(3) 0.1042(3) 0.0304(12) Uani 1 1 d .
C7 C 0.1591(9) 0.9414(3) 0.0973(3) 0.0292(12) Uani 1 1 d .
C8 C -0.1037(9) 1.0445(3) 0.1511(3) 0.0345(13) Uani 1 1 d .
H8 H -0.1873 1.0031 0.1741 0.041 Uiso 1 1 calc R
C9 C 0.0880(9) 1.0247(3) 0.1077(3) 0.0272(12) Uani 1 1 d .
C10 C 0.2137(10) 1.0862(3) 0.0736(3) 0.0364(14) Uani 1 1 d .
H10 H 0.3434 1.0748 0.0438 0.044 Uiso 1 1 calc R
C11 C 0.1424(10) 1.1641(3) 0.0847(3) 0.0414(15) Uani 1 1 d .
H11 H 0.2239 1.2066 0.0627 0.050 Uiso 1 1 calc R
C12 C -0.0499(10) 1.1794(3) 0.1286(3) 0.0391(14) Uani 1 1 d .
H12 H -0.0954 1.2328 0.1358 0.047 Uiso 1 1 calc R
S1 S 0.5448(3) 0.87916(9) 0.30250(9) 0.0417(4) Uani 1 1 d .
O2 O 0.4055(8) 0.8103(2) 0.2767(2) 0.0646(12) Uani 1 1 d .
O3 O 0.7983(8) 0.8671(3) 0.3094(3) 0.0858(16) Uani 1 1 d .
O4 O 0.4650(9) 0.9524(3) 0.2657(2) 0.0759(14) Uani 1 1 d .
C13 C 0.4812(13) 0.8914(4) 0.4061(4) 0.0489(16) Uani 1 1 d .
F1 F 0.5364(9) 0.8272(3) 0.4496(2) 0.1059(17) Uani 1 1 d .
F2 F 0.2499(7) 0.9050(2) 0.4138(2) 0.0790(12) Uani 1 1 d .
F3 F 0.5951(9) 0.9522(3) 0.4407(2) 0.1128(17) 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'
O O 0.0106 0.0060 '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'
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 171.14(18) 2_445 .
C5 N1 C1 117.9(5) . .
C5 N1 Ag1 119.8(4) . .
C1 N1 Ag1 122.3(4) . .
C6 N2 N3 106.0(4) . .
C7 N3 N2 106.1(4) . .
C12 N4 C8 117.3(5) . .
C12 N4 Ag1 121.0(4) . 2_455
C8 N4 Ag1 121.5(3) . 2_455
C7 O1 C6 102.4(4) . .
N1 C1 C2 123.3(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 117.7(5) . .
C3 C2 C6 121.4(5) . .
C1 C2 C6 120.9(5) . .
C4 C3 C2 119.2(6) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.3(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 122.6(5) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 O1 113.2(4) . .
N2 C6 C2 127.6(5) . .
O1 C6 C2 119.1(4) . .
N3 C7 O1 112.3(5) . .
N3 C7 C9 128.6(5) . .
O1 C7 C9 119.0(4) . .
N4 C8 C9 122.8(5) . .
N4 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C8 C9 C10 118.8(5) . .
C8 C9 C7 121.4(4) . .
C10 C9 C7 119.8(5) . .
C11 C10 C9 118.3(5) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 119.7(5) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
N4 C12 C11 123.0(5) . .
N4 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
O4 S1 O3 115.1(3) . .
O4 S1 O2 114.8(3) . .
O3 S1 O2 114.7(3) . .
O4 S1 C13 103.8(3) . .
O3 S1 C13 102.8(3) . .
O2 S1 C13 103.3(3) . .
F3 C13 F1 107.8(6) . .
F3 C13 F2 105.1(5) . .
F1 C13 F2 105.2(5) . .
F3 C13 S1 112.5(5) . .
F1 C13 S1 112.5(4) . .
F2 C13 S1 113.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.157(4) 2_445
Ag1 N1 2.163(4) .
N1 C5 1.322(7) .
N1 C1 1.325(6) .
N2 C6 1.280(6) .
N2 N3 1.399(6) .
N3 C7 1.297(6) .
N4 C12 1.335(6) .
N4 C8 1.344(6) .
N4 Ag1 2.157(4) 2_455
O1 C7 1.354(6) .
O1 C6 1.356(6) .
C1 C2 1.388(7) .
C1 H1 0.9300 .
C2 C3 1.368(7) .
C2 C6 1.450(7) .
C3 C4 1.365(8) .
C3 H3 0.9300 .
C4 C5 1.371(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C9 1.449(7) .
C8 C9 1.380(6) .
C8 H8 0.9300 .
C9 C10 1.387(7) .
C10 C11 1.366(7) .
C10 H10 0.9300 .
C11 C12 1.372(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
S1 O4 1.411(4) .
S1 O3 1.412(5) .
S1 O2 1.419(4) .
S1 C13 1.807(6) .
C13 F3 1.295(7) .
C13 F1 1.307(6) .
C13 F2 1.318(7) .
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
N4 Ag1 N1 C5 -7.1(12) 2_445
N4 Ag1 N1 C1 175.8(9) 2_445
C6 N2 N3 C7 -0.4(6) .
C5 N1 C1 C2 -1.7(8) .
Ag1 N1 C1 C2 175.5(4) .
N1 C1 C2 C3 0.9(9) .
N1 C1 C2 C6 -178.4(5) .
C1 C2 C3 C4 -0.1(8) .
C6 C2 C3 C4 179.3(5) .
C2 C3 C4 C5 0.0(9) .
C1 N1 C5 C4 1.6(8) .
Ag1 N1 C5 C4 -175.6(5) .
C3 C4 C5 N1 -0.8(10) .
N3 N2 C6 O1 1.1(6) .
N3 N2 C6 C2 177.6(5) .
C7 O1 C6 N2 -1.4(6) .
C7 O1 C6 C2 -178.2(4) .
C3 C2 C6 N2 -3.4(9) .
C1 C2 C6 N2 175.9(5) .
C3 C2 C6 O1 172.9(5) .
C1 C2 C6 O1 -7.8(7) .
N2 N3 C7 O1 -0.5(6) .
N2 N3 C7 C9 -178.9(5) .
C6 O1 C7 N3 1.1(5) .
C6 O1 C7 C9 179.7(4) .
C12 N4 C8 C9 -0.7(7) .
Ag1 N4 C8 C9 -176.4(4) 2_455
N4 C8 C9 C10 0.2(8) .
N4 C8 C9 C7 -179.7(4) .
N3 C7 C9 C8 -175.7(5) .
O1 C7 C9 C8 6.0(7) .
N3 C7 C9 C10 4.4(8) .
O1 C7 C9 C10 -173.9(4) .
C8 C9 C10 C11 0.3(7) .
C7 C9 C10 C11 -179.8(4) .
C9 C10 C11 C12 -0.2(8) .
C8 N4 C12 C11 0.8(8) .
Ag1 N4 C12 C11 176.5(4) 2_455
C10 C11 C12 N4 -0.3(8) .
O4 S1 C13 F3 -60.2(6) .
O3 S1 C13 F3 60.1(6) .
O2 S1 C13 F3 179.7(5) .
O4 S1 C13 F1 177.8(5) .
O3 S1 C13 F1 -62.0(6) .
O2 S1 C13 F1 57.7(6) .
O4 S1 C13 F2 58.7(5) .
O3 S1 C13 F2 179.0(5) .
O2 S1 C13 F2 -61.4(5) .
