#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309099.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_4309099
loop_
_publ_author_name
'Yu-Bin Dong'
'Hai-Ying Wang'
'Jian-Ping Ma'
'Da-Zhong Shen'
'Ru-Qi Huang'
_publ_section_title
;
Synthesis and Characterization of New Coordination Polymers Generated from
Bent Bis(Cyanophenyl)oxadiazole Ligands and Ag(I) Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4679
_journal_page_last               4692
_journal_paper_doi               10.1021/ic050218s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H10 Ag F6 N4 O2 Sb'
_chemical_formula_weight         633.90
_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                98.012(2)
_cell_angle_beta                 106.259(2)
_cell_angle_gamma                112.362(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2621(9)
_cell_length_b                   10.6127(12)
_cell_length_c                   13.3685(15)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.758
_cell_measurement_theta_min      2.327
_cell_volume                     999.97(19)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5430
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.405
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.4781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0478
_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)+(0.0738P)²+2.4548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3202
_reflns_number_total             3637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050218ssi20050210_123644_4.cif
_cod_data_source_block           4-41111fm
_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               4309099
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 0.90419(7) 0.31385(5) -0.00104(4) 0.04844(18) Uani 1 1 d . . .
N1 N 0.9872(6) 0.6202(4) 0.1352(4) 0.0340(10) Uani 1 1 d . . .
N2 N 0.9180(6) 0.4773(4) 0.1350(4) 0.0348(10) Uani 1 1 d . . .
N3 N 1.0458(10) 1.1905(7) 0.0940(6) 0.0720(18) Uani 1 1 d . . .
N4 N 0.3866(9) -0.1178(7) 0.0981(6) 0.0726(18) Uani 1 1 d . . .
C1 C 0.5095(9) -0.0209(7) 0.1580(6) 0.0509(15) Uani 1 1 d . . .
C2 C 0.6678(8) 0.1038(6) 0.2338(5) 0.0438(14) Uani 1 1 d . . .
C3 C 0.7652(10) 0.1018(7) 0.3350(6) 0.0553(17) Uani 1 1 d . . .
H3 H 0.7304 0.0180 0.3554 0.066 Uiso 1 1 calc R . .
C4 C 0.9149(10) 0.2247(7) 0.4061(5) 0.0558(17) Uani 1 1 d . . .
H4 H 0.9794 0.2238 0.4751 0.067 Uiso 1 1 calc R . .
C5 C 0.9708(8) 0.3512(6) 0.3754(5) 0.0454(14) Uani 1 1 d . . .
H5 H 1.0722 0.4339 0.4233 0.054 Uiso 1 1 calc R . .
C6 C 0.8727(8) 0.3510(6) 0.2730(5) 0.0361(12) Uani 1 1 d . . .
C7 C 0.7192(8) 0.2285(6) 0.2022(5) 0.0395(12) Uani 1 1 d . . .
H7 H 0.6510 0.2297 0.1342 0.047 Uiso 1 1 calc R . .
C8 C 0.9298(7) 0.4752(5) 0.2324(4) 0.0341(11) Uani 1 1 d . . .
C9 C 1.0356(7) 0.6937(6) 0.2323(4) 0.0342(11) Uani 1 1 d . . .
C10 C 1.1124(7) 0.8463(5) 0.2731(4) 0.0347(11) Uani 1 1 d . . .
C11 C 1.2353(9) 0.9200(6) 0.3792(5) 0.0450(14) Uani 1 1 d . . .
H11 H 1.2674 0.8715 0.4282 0.054 Uiso 1 1 calc R . .
C12 C 1.3090(10) 1.0660(7) 0.4108(5) 0.0572(17) Uani 1 1 d . . .
H12 H 1.3898 1.1152 0.4821 0.069 Uiso 1 1 calc R . .
C13 C 1.2662(10) 1.1404(6) 0.3398(6) 0.0522(16) Uani 1 1 d . . .
H13 H 1.3180 1.2388 0.3621 0.063 Uiso 1 1 calc R . .
C14 C 1.1438(9) 1.0657(6) 0.2339(5) 0.0433(13) Uani 1 1 d . . .
C15 C 1.0917(10) 1.1384(6) 0.1572(6) 0.0512(15) Uani 1 1 d . . .
C16 C 1.0653(8) 0.9193(6) 0.2009(5) 0.0382(12) Uani 1 1 d . . .
H16 H 0.9812 0.8701 0.1303 0.046 Uiso 1 1 calc R . .
O1 O 1.0058(5) 0.6087(4) 0.3008(3) 0.0368(8) Uani 1 1 d . . .
O2 O 0.659(17) 0.790(6) 0.041(4) 1.58(17) Uiso 1 1 d D . .
Sb1 Sb 0.50589(6) 0.59894(5) 0.27854(4) 0.05521(18) Uani 1 1 d . . .
F1 F 0.3284(8) 0.5552(7) 0.1384(4) 0.1001(17) Uani 1 1 d . . .
F2 F 0.6899(10) 0.7207(9) 0.2391(9) 0.167(4) Uani 1 1 d . . .
F3 F 0.4479(9) 0.7470(6) 0.3188(5) 0.1064(19) Uani 1 1 d . . .
F4 F 0.6791(11) 0.6434(10) 0.4131(6) 0.155(3) Uani 1 1 d . . .
F5 F 0.3138(8) 0.4747(7) 0.3089(6) 0.119(2) Uani 1 1 d . . .
F6 F 0.5600(10) 0.4541(8) 0.2316(7) 0.146(3) Uani 1 1 d . . .
H1O2 H 0.676(9) 0.852(5) 0.007(5) 0.050 Uiso 1 1 d D . .
H2O2 H 0.602(9) 0.707(5) -0.001(5) 0.050 Uiso 1 1 d 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
N2 Ag1 N1 121.21(15) . 2_765 ?
N2 Ag1 N4 117.5(2) . 2_655 ?
N1 Ag1 N4 103.0(2) 2_765 2_655 ?
N2 Ag1 N3 102.5(2) . 1_545 ?
N1 Ag1 N3 114.0(2) 2_765 1_545 ?
N4 Ag1 N3 96.2(2) 2_655 1_545 ?
C9 N1 N2 107.2(4) . . ?
C9 N1 Ag1 128.9(4) . 2_765 ?
N2 N1 Ag1 119.1(3) . 2_765 ?
C8 N2 N1 106.5(4) . . ?
C8 N2 Ag1 130.0(4) . . ?
N1 N2 Ag1 119.6(3) . . ?
C15 N3 Ag1 162.0(7) . 1_565 ?
C1 N4 Ag1 166.8(7) . 2_655 ?
N4 C1 C2 179.3(8) . . ?
C3 C2 C7 120.6(6) . . ?
C3 C2 C1 121.5(6) . . ?
C7 C2 C1 117.8(6) . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 C8 122.2(5) . . ?
C7 C6 C8 117.2(5) . . ?
C6 C7 C2 119.5(5) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
N2 C8 O1 112.2(4) . . ?
N2 C8 C6 127.3(5) . . ?
O1 C8 C6 120.5(5) . . ?
N1 C9 O1 111.5(5) . . ?
N1 C9 C10 128.1(5) . . ?
O1 C9 C10 120.4(5) . . ?
C16 C10 C11 120.0(5) . . ?
C16 C10 C9 117.5(5) . . ?
C11 C10 C9 122.5(5) . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C16 C14 C13 120.7(5) . . ?
C16 C14 C15 118.5(6) . . ?
C13 C14 C15 120.8(6) . . ?
N3 C15 C14 177.3(7) . . ?
C10 C16 C14 119.8(5) . . ?
C10 C16 H16 120.1 . . ?
C14 C16 H16 120.1 . . ?
C8 O1 C9 102.6(4) . . ?
H1O2 O2 H2O2 111(3) . . ?
F4 Sb1 F5 93.8(4) . . ?
F4 Sb1 F6 90.1(4) . . ?
F5 Sb1 F6 90.0(4) . . ?
F4 Sb1 F2 89.7(5) . . ?
F5 Sb1 F2 176.5(4) . . ?
F6 Sb1 F2 89.5(4) . . ?
F4 Sb1 F3 92.5(3) . . ?
F5 Sb1 F3 91.3(3) . . ?
F6 Sb1 F3 177.0(3) . . ?
F2 Sb1 F3 89.0(4) . . ?
F4 Sb1 F1 179.2(4) . . ?
F5 Sb1 F1 87.0(3) . . ?
F6 Sb1 F1 90.1(3) . . ?
F2 Sb1 F1 89.5(4) . . ?
F3 Sb1 F1 87.2(3) . . ?
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 N2 2.277(4) . ?
Ag1 N1 2.299(4) 2_765 ?
Ag1 N4 2.341(6) 2_655 ?
Ag1 N3 2.344(6) 1_545 ?
N1 C9 1.282(7) . ?
N1 N2 1.402(6) . ?
N1 Ag1 2.299(4) 2_765 ?
N2 C8 1.282(7) . ?
N3 C15 1.129(9) . ?
N3 Ag1 2.344(6) 1_565 ?
N4 C1 1.118(9) . ?
N4 Ag1 2.341(6) 2_655 ?
C1 C2 1.434(9) . ?
C2 C3 1.375(9) . ?
C2 C7 1.392(8) . ?
C3 C4 1.379(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(8) . ?
C6 C8 1.457(7) . ?
C7 H7 0.9300 . ?
C8 O1 1.370(6) . ?
C9 O1 1.378(6) . ?
C9 C10 1.450(7) . ?
C10 C16 1.382(8) . ?
C10 C11 1.391(8) . ?
C11 C12 1.381(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(9) . ?
C13 H13 0.9300 . ?
C14 C16 1.383(8) . ?
C14 C15 1.433(9) . ?
C16 H16 0.9300 . ?
O2 H1O2 0.851(10) . ?
O2 H2O2 0.847(10) . ?
Sb1 F4 1.821(6) . ?
Sb1 F5 1.827(5) . ?
Sb1 F6 1.835(5) . ?
Sb1 F2 1.845(6) . ?
Sb1 F3 1.863(5) . ?
Sb1 F1 1.891(5) . ?
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 C8 0.0(6) . . . . ?
Ag1 N1 N2 C8 157.7(3) 2_765 . . . ?
C9 N1 N2 Ag1 -160.1(4) . . . . ?
Ag1 N1 N2 Ag1 -2.4(5) 2_765 . . . ?
N1 Ag1 N2 C8 -152.3(4) 2_765 . . . ?
N4 Ag1 N2 C8 80.0(5) 2_655 . . . ?
N3 Ag1 N2 C8 -23.9(5) 1_545 . . . ?
N1 Ag1 N2 N1 2.5(5) 2_765 . . . ?
N4 Ag1 N2 N1 -125.2(4) 2_655 . . . ?
N3 Ag1 N2 N1 130.9(4) 1_545 . . . ?
Ag1 N4 C1 C2 -149(74) 2_655 . . . ?
N4 C1 C2 C3 -143(76) . . . . ?
N4 C1 C2 C7 38(76) . . . . ?
C7 C2 C3 C4 0.3(11) . . . . ?
C1 C2 C3 C4 -179.0(7) . . . . ?
C2 C3 C4 C5 -1.2(11) . . . . ?
C3 C4 C5 C6 0.4(11) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C4 C5 C6 C8 -175.7(6) . . . . ?
C5 C6 C7 C2 -2.1(9) . . . . ?
C8 C6 C7 C2 174.9(5) . . . . ?
C3 C2 C7 C6 1.4(9) . . . . ?
C1 C2 C7 C6 -179.4(6) . . . . ?
N1 N2 C8 O1 -0.8(6) . . . . ?
Ag1 N2 C8 O1 156.5(3) . . . . ?
N1 N2 C8 C6 179.1(5) . . . . ?
Ag1 N2 C8 C6 -23.6(8) . . . . ?
C5 C6 C8 N2 144.3(6) . . . . ?
C7 C6 C8 N2 -32.7(8) . . . . ?
C5 C6 C8 O1 -35.8(8) . . . . ?
C7 C6 C8 O1 147.2(5) . . . . ?
N2 N1 C9 O1 0.8(6) . . . . ?
Ag1 N1 C9 O1 -153.9(3) 2_765 . . . ?
N2 N1 C9 C10 -179.0(5) . . . . ?
Ag1 N1 C9 C10 26.3(8) 2_765 . . . ?
N1 C9 C10 C16 27.5(9) . . . . ?
O1 C9 C10 C16 -152.2(5) . . . . ?
N1 C9 C10 C11 -149.8(6) . . . . ?
O1 C9 C10 C11 30.5(8) . . . . ?
C16 C10 C11 C12 -0.1(9) . . . . ?
C9 C10 C11 C12 177.2(6) . . . . ?
C10 C11 C12 C13 -0.9(11) . . . . ?
C11 C12 C13 C14 0.7(11) . . . . ?
C12 C13 C14 C16 0.5(10) . . . . ?
C12 C13 C14 C15 178.7(7) . . . . ?
Ag1 N3 C15 C14 106(17) 1_565 . . . ?
C16 C14 C15 N3 4(17) . . . . ?
C13 C14 C15 N3 -174(17) . . . . ?
C11 C10 C16 C14 1.3(9) . . . . ?
C9 C10 C16 C14 -176.1(5) . . . . ?
C13 C14 C16 C10 -1.6(9) . . . . ?
C15 C14 C16 C10 -179.8(6) . . . . ?
N2 C8 O1 C9 1.3(6) . . . . ?
C6 C8 O1 C9 -178.6(5) . . . . ?
N1 C9 O1 C8 -1.2(6) . . . . ?
C10 C9 O1 C8 178.5(5) . . . . ?
