#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309609.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_4309609
loop_
_publ_author_name
'Yu-Bin Dong'
'Qiang Zhang'
'Le Wang'
'Jian-Ping Ma'
'Ru-Qi Huang'
'Da-Zhong Shen'
'De-Zhan Chen'
_publ_section_title
;
Organometallic Coordination Polymers Generated from Bent
Bis(acetylenylphenyl)oxadiazole Ligands and Ag(I) Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6591
_journal_page_last               6608
_journal_paper_doi               10.1021/ic0508223
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C19 H10 Ag F3 N2 O4 S'
_chemical_formula_weight         527.22
_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                101.666(2)
_cell_angle_beta                 109.269(2)
_cell_angle_gamma                100.944(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0605(13)
_cell_length_b                   10.4956(15)
_cell_length_c                   10.8085(16)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.928
_cell_measurement_theta_min      2.477
_cell_volume                     912.9(2)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4761
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0270(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0284
_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)+(0.0454P)²+0.7030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                3021
_reflns_number_total             3221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508223si20050521_042346_5.cif
_cod_data_source_block           5
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309609
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.67498(2) 0.54425(2) -0.027623(19) 0.04645(13) Uani 1 1 d . . .
N1 N 0.5447(2) 0.6004(2) 0.2163(2) 0.0301(4) Uani 1 1 d . . .
N2 N 0.6858(2) 0.6442(2) 0.1898(2) 0.0310(4) Uani 1 1 d . . .
C1 C 0.3213(3) 0.5917(3) 0.3743(3) 0.0388(6) Uani 1 1 d . . .
H1 H 0.2668 0.5609 0.2798 0.047 Uiso 1 1 calc R . .
C2 C 0.2358(3) 0.5842(3) 0.4590(3) 0.0450(6) Uani 1 1 d . . .
H2 H 0.1236 0.5465 0.4207 0.054 Uiso 1 1 calc R . .
C3 C 0.3145(3) 0.6317(3) 0.5991(3) 0.0420(6) Uani 1 1 d . . .
H3 H 0.2556 0.6254 0.6548 0.050 Uiso 1 1 calc R . .
C4 C 0.4822(3) 0.6892(3) 0.6572(3) 0.0360(5) Uani 1 1 d . . .
C5 C 0.5652(4) 0.7446(3) 0.8028(3) 0.0430(6) Uani 1 1 d . . .
C6 C 0.6330(5) 0.7943(4) 0.9219(3) 0.0586(8) Uani 1 1 d . . .
H6 H 0.6864 0.8335 1.0158 0.070 Uiso 1 1 calc R . .
C7 C 0.5699(3) 0.6949(2) 0.5732(3) 0.0339(5) Uani 1 1 d . . .
H7 H 0.6823 0.7316 0.6115 0.041 Uiso 1 1 calc R . .
C8 C 0.4892(3) 0.6458(2) 0.4320(2) 0.0317(5) Uani 1 1 d . . .
C9 C 0.5834(3) 0.6519(2) 0.3456(2) 0.0305(5) Uani 1 1 d . . .
C10 C 0.7977(3) 0.7187(2) 0.3055(2) 0.0311(5) Uani 1 1 d . . .
C11 C 0.9638(3) 0.7991(3) 0.3402(3) 0.0333(5) Uani 1 1 d . . .
C12 C 1.0662(3) 0.8595(2) 0.4759(3) 0.0331(5) Uani 1 1 d . . .
H12 H 1.0306 0.8457 0.5448 0.040 Uiso 1 1 calc R . .
C13 C 1.2224(3) 0.9407(2) 0.5096(3) 0.0337(5) Uani 1 1 d . . .
C14 C 1.3336(3) 1.0047(3) 0.6487(3) 0.0389(6) Uani 1 1 d . . .
C15 C 1.4323(4) 1.0613(3) 0.7585(3) 0.0517(7) Uani 1 1 d . . .
H15 H 1.5106 1.1062 0.8456 0.062 Uiso 1 1 calc R . .
C16 C 1.2721(3) 0.9622(3) 0.4044(3) 0.0443(6) Uani 1 1 d . . .
H16 H 1.3753 1.0176 0.4253 0.053 Uiso 1 1 calc R . .
C17 C 1.1694(4) 0.9021(4) 0.2706(3) 0.0607(9) Uani 1 1 d . . .
H17 H 1.2037 0.9173 0.2013 0.073 Uiso 1 1 calc R . .
C18 C 1.0160(4) 0.8196(4) 0.2372(3) 0.0529(8) Uani 1 1 d . . .
H18 H 0.9480 0.7779 0.1460 0.063 Uiso 1 1 calc R . .
C19 C 0.9014(4) 0.2016(3) 0.1347(3) 0.0515(7) Uani 1 1 d . . .
O1 O 0.7424(2) 0.72669(17) 0.40872(16) 0.0323(4) Uani 1 1 d . . .
O2 O 0.7796(3) 0.3189(3) -0.0444(2) 0.0630(6) Uani 1 1 d . . .
O3 O 1.0727(3) 0.3776(2) 0.0706(2) 0.0516(5) Uani 1 1 d . . .
O4 O 0.9083(3) 0.4528(2) 0.1911(3) 0.0710(7) Uani 1 1 d . . .
S1 S 0.91772(8) 0.35574(7) 0.08183(7) 0.03959(17) Uani 1 1 d . . .
F1 F 1.0099(4) 0.2244(3) 0.2596(2) 0.0936(8) Uani 1 1 d . . .
F2 F 0.9268(4) 0.1048(2) 0.0536(3) 0.0857(7) Uani 1 1 d . . .
F3 F 0.7564(3) 0.1563(3) 0.1362(3) 0.1000(9) 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
_geom_angle_publ_flag
N1 Ag1 N2 128.95(7) 2_665 . ?
N1 Ag1 O3 115.05(7) 2_665 2_765 ?
N2 Ag1 O3 115.67(7) . 2_765 ?
N1 Ag1 O2 81.35(7) 2_665 . ?
N2 Ag1 O2 113.58(7) . . ?
O3 Ag1 O2 79.09(7) 2_765 . ?
C9 N1 N2 106.54(19) . . ?
C9 N1 Ag1 139.14(16) . 2_665 ?
N2 N1 Ag1 114.24(13) . 2_665 ?
C10 N2 N1 106.44(19) . . ?
C10 N2 Ag1 136.24(16) . . ?
N1 N2 Ag1 116.43(14) . . ?
C2 C1 C8 119.3(2) . . ?
C2 C1 H1 120.3 . . ?
C8 C1 H1 120.3 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C7 119.6(2) . . ?
C3 C4 C5 120.6(2) . . ?
C7 C4 C5 119.8(3) . . ?
C6 C5 C4 177.7(3) . . ?
C5 C6 H6 180.0 . . ?
C8 C7 C4 119.9(2) . . ?
C8 C7 H7 120.0 . . ?
C4 C7 H7 120.0 . . ?
C1 C8 C7 120.2(2) . . ?
C1 C8 C9 120.7(2) . . ?
C7 C8 C9 119.1(2) . . ?
N1 C9 O1 111.4(2) . . ?
N1 C9 C8 132.1(2) . . ?
O1 C9 C8 116.5(2) . . ?
N2 C10 O1 111.6(2) . . ?
N2 C10 C11 131.5(2) . . ?
O1 C10 C11 116.8(2) . . ?
C12 C11 C18 120.2(2) . . ?
C12 C11 C10 120.0(2) . . ?
C18 C11 C10 119.8(2) . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C16 118.9(2) . . ?
C12 C13 C14 122.4(2) . . ?
C16 C13 C14 118.7(2) . . ?
C15 C14 C13 175.0(3) . . ?
C14 C15 H15 180.0 . . ?
C17 C16 C13 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C13 C16 H16 119.9 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C11 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C11 C18 H18 120.2 . . ?
F2 C19 F3 107.8(3) . . ?
F2 C19 F1 107.5(3) . . ?
F3 C19 F1 107.6(3) . . ?
F2 C19 S1 112.1(2) . . ?
F3 C19 S1 111.2(2) . . ?
F1 C19 S1 110.5(2) . . ?
C10 O1 C9 104.00(18) . . ?
S1 O2 Ag1 102.39(13) . . ?
S1 O3 Ag1 167.24(14) . 2_765 ?
O3 S1 O2 115.70(15) . . ?
O3 S1 O4 115.38(14) . . ?
O2 S1 O4 114.15(16) . . ?
O3 S1 C19 102.17(14) . . ?
O2 S1 C19 103.24(15) . . ?
O4 S1 C19 103.67(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.3123(19) 2_665 ?
Ag1 N2 2.334(2) . ?
Ag1 O3 2.502(2) 2_765 ?
Ag1 O2 2.705(3) . ?
N1 C9 1.291(3) . ?
N1 N2 1.414(3) . ?
N1 Ag1 2.3123(19) 2_665 ?
N2 C10 1.292(3) . ?
C1 C2 1.384(4) . ?
C1 C8 1.389(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C7 1.393(4) . ?
C4 C5 1.436(4) . ?
C5 C6 1.180(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.461(3) . ?
C9 O1 1.365(3) . ?
C10 O1 1.360(3) . ?
C10 C11 1.461(3) . ?
C11 C12 1.384(3) . ?
C11 C18 1.385(4) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9300 . ?
C13 C16 1.396(4) . ?
C13 C14 1.436(4) . ?
C14 C15 1.172(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 F2 1.310(4) . ?
C19 F3 1.316(4) . ?
C19 F1 1.323(4) . ?
C19 S1 1.818(3) . ?
O2 S1 1.433(2) . ?
O3 S1 1.428(2) . ?
O3 Ag1 2.502(2) 2_765 ?
O4 S1 1.433(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 N2 C10 -0.1(3) . . . . ?
Ag1 N1 N2 C10 -177.42(15) 2_665 . . . ?
C9 N1 N2 Ag1 170.85(15) . . . . ?
Ag1 N1 N2 Ag1 -6.42(19) 2_665 . . . ?
N1 Ag1 N2 C10 175.0(2) 2_665 . . . ?
O3 Ag1 N2 C10 -12.0(3) 2_765 . . . ?
O2 Ag1 N2 C10 76.9(3) . . . . ?
N1 Ag1 N2 N1 7.5(2) 2_665 . . . ?
O3 Ag1 N2 N1 -179.50(14) 2_765 . . . ?
O2 Ag1 N2 N1 -90.60(16) . . . . ?
C8 C1 C2 C3 1.2(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C7 -1.7(4) . . . . ?
C2 C3 C4 C5 177.3(3) . . . . ?
C3 C4 C5 C6 -95(9) . . . . ?
C7 C4 C5 C6 84(9) . . . . ?
C3 C4 C7 C8 1.3(4) . . . . ?
C5 C4 C7 C8 -177.7(2) . . . . ?
C2 C1 C8 C7 -1.6(4) . . . . ?
C2 C1 C8 C9 178.4(3) . . . . ?
C4 C7 C8 C1 0.4(4) . . . . ?
C4 C7 C8 C9 -179.6(2) . . . . ?
N2 N1 C9 O1 -0.7(3) . . . . ?
Ag1 N1 C9 O1 175.53(16) 2_665 . . . ?
N2 N1 C9 C8 178.3(2) . . . . ?
Ag1 N1 C9 C8 -5.5(4) 2_665 . . . ?
C1 C8 C9 N1 -9.7(4) . . . . ?
C7 C8 C9 N1 170.3(3) . . . . ?
C1 C8 C9 O1 169.3(2) . . . . ?
C7 C8 C9 O1 -10.7(3) . . . . ?
N1 N2 C10 O1 0.9(3) . . . . ?
Ag1 N2 C10 O1 -167.40(16) . . . . ?
N1 N2 C10 C11 -174.9(2) . . . . ?
Ag1 N2 C10 C11 16.7(4) . . . . ?
N2 C10 C11 C12 -173.1(3) . . . . ?
O1 C10 C11 C12 11.2(4) . . . . ?
N2 C10 C11 C18 9.7(5) . . . . ?
O1 C10 C11 C18 -166.0(3) . . . . ?
C18 C11 C12 C13 -0.2(4) . . . . ?
C10 C11 C12 C13 -177.4(2) . . . . ?
C11 C12 C13 C16 1.3(4) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C12 C13 C14 C15 -178(4) . . . . ?
C16 C13 C14 C15 1(4) . . . . ?
C12 C13 C16 C17 -1.2(4) . . . . ?
C14 C13 C16 C17 179.7(3) . . . . ?
C13 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C11 1.2(6) . . . . ?
C12 C11 C18 C17 -1.1(5) . . . . ?
C10 C11 C18 C17 176.1(3) . . . . ?
N2 C10 O1 C9 -1.3(3) . . . . ?
C11 C10 O1 C9 175.2(2) . . . . ?
N1 C9 O1 C10 1.2(3) . . . . ?
C8 C9 O1 C10 -178.0(2) . . . . ?
N1 Ag1 O2 S1 -169.33(14) 2_665 . . . ?
N2 Ag1 O2 S1 -40.47(15) . . . . ?
O3 Ag1 O2 S1 72.93(13) 2_765 . . . ?
Ag1 O3 S1 O2 59.6(7) 2_765 . . . ?
Ag1 O3 S1 O4 -77.4(7) 2_765 . . . ?
Ag1 O3 S1 C19 170.9(6) 2_765 . . . ?
Ag1 O2 S1 O3 -109.07(14) . . . . ?
Ag1 O2 S1 O4 28.42(18) . . . . ?
Ag1 O2 S1 C19 140.22(13) . . . . ?
F2 C19 S1 O3 -52.3(3) . . . . ?
F3 C19 S1 O3 -173.1(3) . . . . ?
F1 C19 S1 O3 67.5(3) . . . . ?
F2 C19 S1 O2 68.1(3) . . . . ?
F3 C19 S1 O2 -52.7(3) . . . . ?
F1 C19 S1 O2 -172.1(2) . . . . ?
F2 C19 S1 O4 -172.6(3) . . . . ?
F3 C19 S1 O4 66.7(3) . . . . ?
F1 C19 S1 O4 -52.7(3) . . . . ?
