#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309098.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_4309098
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            'C19 H13 Ag B F4 N4 O2'
_chemical_formula_weight         524.01
_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                98.602(5)
_cell_angle_beta                 100.004(5)
_cell_angle_gamma                110.232(5)
_cell_formula_units_Z            2
_cell_length_a                   7.498(3)
_cell_length_b                   10.649(4)
_cell_length_c                   13.673(5)
_cell_measurement_temperature    293(2)
_cell_volume                     982.5(6)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5475
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0590
_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)+(0.0984P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                2506
_reflns_number_total             3760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050218ssi20050210_123644_3.cif
_cod_data_source_block           3-41018cm
_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               4309098
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 0.40998(8) 0.32386(4) 0.50060(4) 0.0706(3) Uani 1 1 d . . .
N1 N 1.2017(9) 1.1798(6) 0.5914(5) 0.0758(17) Uani 1 1 d . . .
N2 N 0.7221(7) 0.6104(4) 0.6346(3) 0.0417(10) Uani 1 1 d . . .
N3 N 0.6484(7) 0.4707(4) 0.6351(3) 0.0420(10) Uani 1 1 d . . .
N4 N 0.5540(9) -0.1238(6) 0.5846(4) 0.0708(16) Uani 1 1 d . . .
C1 C 0.5917(10) -0.0285(6) 0.6468(5) 0.0573(16) Uani 1 1 d . . .
C2 C 0.6409(9) 0.0949(6) 0.7224(4) 0.0498(14) Uani 1 1 d . . .
C3 C 0.6618(11) 0.0950(7) 0.8255(5) 0.0657(18) Uani 1 1 d . . .
H3 H 0.6422 0.0138 0.8476 0.079 Uiso 1 1 calc R . .
C4 C 0.7117(12) 0.2168(7) 0.8939(5) 0.075(2) Uani 1 1 d . . .
H4 H 0.7307 0.2182 0.9632 0.090 Uiso 1 1 calc R . .
C5 C 0.7343(10) 0.3359(7) 0.8631(4) 0.0611(17) Uani 1 1 d . . .
H5 H 0.7646 0.4168 0.9108 0.073 Uiso 1 1 calc R . .
C6 C 0.7120(9) 0.3365(5) 0.7600(4) 0.0474(13) Uani 1 1 d . . .
C7 C 0.6662(9) 0.2155(5) 0.6896(4) 0.0481(14) Uani 1 1 d . . .
H7 H 0.6524 0.2151 0.6206 0.058 Uiso 1 1 calc R . .
C8 C 0.7307(8) 0.4606(5) 0.7222(4) 0.0432(13) Uani 1 1 d . . .
C9 C 0.8429(8) 0.6723(5) 0.7215(4) 0.0420(12) Uani 1 1 d . . .
C10 C 0.9636(8) 0.8187(5) 0.7598(4) 0.0460(13) Uani 1 1 d . . .
C11 C 1.0096(8) 0.8998(6) 0.6906(4) 0.0493(14) Uani 1 1 d . . .
H11 H 0.9667 0.8611 0.6209 0.059 Uiso 1 1 calc R . .
C12 C 1.1195(9) 1.0380(6) 0.7256(5) 0.0533(15) Uani 1 1 d . . .
C13 C 1.1647(9) 1.1195(6) 0.6512(5) 0.0593(16) Uani 1 1 d . . .
C14 C 1.1843(10) 1.0978(6) 0.8286(5) 0.0642(18) Uani 1 1 d . . .
H14 H 1.2563 1.1918 0.8514 0.077 Uiso 1 1 calc R . .
C15 C 1.1405(11) 1.0158(7) 0.8971(5) 0.075(2) Uani 1 1 d . . .
H15 H 1.1849 1.0546 0.9667 0.090 Uiso 1 1 calc R . .
C16 C 1.0322(10) 0.8778(7) 0.8635(5) 0.0629(17) Uani 1 1 d . . .
H16 H 1.0044 0.8233 0.9103 0.075 Uiso 1 1 calc R . .
C17 C 1.0669(12) 0.6373(9) 0.4969(6) 0.079(2) Uani 1 1 d . . .
H17 H 1.1117 0.7295 0.4942 0.095 Uiso 1 1 calc R . .
C18 C 0.9190(12) 0.5387(9) 0.4174(6) 0.077(2) Uani 1 1 d . . .
H18 H 0.8644 0.5656 0.3619 0.092 Uiso 1 1 calc R . .
C19 C 0.8539(12) 0.4032(9) 0.4203(6) 0.077(2) Uani 1 1 d . . .
H19 H 0.7563 0.3382 0.3666 0.093 Uiso 1 1 calc R . .
B1 B 0.547(2) 0.3379(13) 0.1379(8) 0.103(4) Uani 1 1 d . . .
O1 O 0.8557(6) 0.5842(4) 0.7815(3) 0.0459(9) Uani 1 1 d . . .
O2 O 0.103(10) 0.377(13) 0.915(3) 1.42(9) Uiso 1 1 d D . .
F1 F 0.7143(12) 0.3485(13) 0.1335(7) 0.237(6) Uani 1 1 d . . .
F2 F 0.5465(11) 0.4458(10) 0.2010(6) 0.177(3) Uani 1 1 d . . .
F3 F 0.4154(17) 0.3095(11) 0.0508(7) 0.227(5) Uani 1 1 d . . .
F4 F 0.462(2) 0.2419(12) 0.1818(12) 0.290(7) Uani 1 1 d . . .
H1O2 H 0.196(7) 0.385(5) 0.969(3) 0.050 Uiso 1 1 d D . .
H2O2 H 0.152(8) 0.358(6) 0.861(3) 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'
B B 0.0013 0.0007 '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'
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
N3 Ag1 N2 123.85(15) . 2_666 ?
N3 Ag1 N4 119.84(18) . 2_656 ?
N2 Ag1 N4 100.42(17) 2_666 2_656 ?
N3 Ag1 N1 99.12(18) . 1_445 ?
N2 Ag1 N1 120.71(19) 2_666 1_445 ?
N4 Ag1 N1 88.6(2) 2_656 1_445 ?
C13 N1 Ag1 157.2(6) . 1_665 ?
C9 N2 N3 106.3(4) . . ?
C9 N2 Ag1 135.5(3) . 2_666 ?
N3 N2 Ag1 117.7(3) . 2_666 ?
C8 N3 N2 106.3(4) . . ?
C8 N3 Ag1 135.0(4) . . ?
N2 N3 Ag1 118.4(3) . . ?
C1 N4 Ag1 156.6(5) . 2_656 ?
N4 C1 C2 177.8(7) . . ?
C7 C2 C3 120.4(5) . . ?
C7 C2 C1 117.8(5) . . ?
C3 C2 C1 121.7(5) . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 C8 118.1(5) . . ?
C5 C6 C8 122.4(5) . . ?
C6 C7 C2 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
N3 C8 O1 112.2(4) . . ?
N3 C8 C6 128.5(5) . . ?
O1 C8 C6 119.2(5) . . ?
N2 C9 O1 112.1(4) . . ?
N2 C9 C10 128.8(5) . . ?
O1 C9 C10 119.1(5) . . ?
C11 C10 C16 119.5(5) . . ?
C11 C10 C9 118.9(5) . . ?
C16 C10 C9 121.6(5) . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C14 121.3(6) . . ?
C11 C12 C13 117.9(5) . . ?
C14 C12 C13 120.8(5) . . ?
N1 C13 C12 177.7(7) . . ?
C15 C14 C12 118.9(5) . . ?
C15 C14 H14 120.6 . . ?
C12 C14 H14 120.6 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C10 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C10 C16 H16 119.8 . . ?
C19 C17 C18 119.4(8) 2_766 . ?
C19 C17 H17 120.3 2_766 . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.6(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C17 119.9(8) . 2_766 ?
C18 C19 H19 120.0 . . ?
C17 C19 H19 120.0 2_766 . ?
F1 B1 F4 113.5(16) . . ?
F1 B1 F3 117.8(11) . . ?
F4 B1 F3 102.8(12) . . ?
F1 B1 F2 112.0(10) . . ?
F4 B1 F2 99.3(11) . . ?
F3 B1 F2 109.5(13) . . ?
C9 O1 C8 103.1(4) . . ?
H2O2 O2 H1O2 103(3) . . ?
H2O2 O2 H2O2 0(8) . . ?
H1O2 O2 H2O2 103(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 N3 2.256(4) . ?
Ag1 N2 2.263(4) 2_666 ?
Ag1 N4 2.394(6) 2_656 ?
Ag1 N1 2.433(6) 1_445 ?
N1 C13 1.128(8) . ?
N1 Ag1 2.433(6) 1_665 ?
N2 C9 1.283(7) . ?
N2 N3 1.398(6) . ?
N2 Ag1 2.263(4) 2_666 ?
N3 C8 1.280(6) . ?
N4 C1 1.137(8) . ?
N4 Ag1 2.394(6) 2_656 ?
C1 C2 1.434(9) . ?
C2 C7 1.387(8) . ?
C2 C3 1.391(8) . ?
C3 C4 1.371(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(8) . ?
C6 C8 1.460(7) . ?
C7 H7 0.9300 . ?
C8 O1 1.354(6) . ?
C9 O1 1.352(6) . ?
C9 C10 1.463(7) . ?
C10 C11 1.382(8) . ?
C10 C16 1.388(8) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 C14 1.380(9) . ?
C12 C13 1.443(9) . ?
C14 C15 1.379(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C19 1.382(11) 2_766 ?
C17 C18 1.396(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(11) . ?
C18 H18 0.9300 . ?
C19 C17 1.382(11) 2_766 ?
C19 H19 0.9300 . ?
B1 F1 1.234(14) . ?
B1 F4 1.294(15) . ?
B1 F3 1.327(14) . ?
B1 F2 1.332(13) . ?
O2 H2O2 0.91(2) . ?
O2 H1O2 0.89(2) . ?
O2 H2O2 0.91(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H1O2 F3 0.89(2) 2.27(5) 3.09(5) 151(8) 1_556
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 N2 N3 C8 0.1(6) . . . . ?
Ag1 N2 N3 C8 -173.8(3) 2_666 . . . ?
C9 N2 N3 Ag1 175.1(3) . . . . ?
Ag1 N2 N3 Ag1 1.2(5) 2_666 . . . ?
N2 Ag1 N3 C8 172.0(5) 2_666 . . . ?
N4 Ag1 N3 C8 -58.5(6) 2_656 . . . ?
N1 Ag1 N3 C8 35.1(6) 1_445 . . . ?
N2 Ag1 N3 N2 -1.2(5) 2_666 . . . ?
N4 Ag1 N3 N2 128.2(4) 2_656 . . . ?
N1 Ag1 N3 N2 -138.2(4) 1_445 . . . ?
Ag1 N4 C1 C2 114(18) 2_656 . . . ?
N4 C1 C2 C7 11(19) . . . . ?
N4 C1 C2 C3 -169(18) . . . . ?
C7 C2 C3 C4 -1.4(10) . . . . ?
C1 C2 C3 C4 179.1(7) . . . . ?
C2 C3 C4 C5 2.4(12) . . . . ?
C3 C4 C5 C6 -1.8(12) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C4 C5 C6 C8 178.8(7) . . . . ?
C5 C6 C7 C2 0.7(9) . . . . ?
C8 C6 C7 C2 -177.9(6) . . . . ?
C3 C2 C7 C6 -0.1(9) . . . . ?
C1 C2 C7 C6 179.4(6) . . . . ?
N2 N3 C8 O1 0.1(6) . . . . ?
Ag1 N3 C8 O1 -173.6(3) . . . . ?
N2 N3 C8 C6 -176.8(5) . . . . ?
Ag1 N3 C8 C6 9.4(9) . . . . ?
C7 C6 C8 N3 27.1(9) . . . . ?
C5 C6 C8 N3 -151.4(6) . . . . ?
C7 C6 C8 O1 -149.6(5) . . . . ?
C5 C6 C8 O1 31.8(9) . . . . ?
N3 N2 C9 O1 -0.3(6) . . . . ?
Ag1 N2 C9 O1 172.0(3) 2_666 . . . ?
N3 N2 C9 C10 178.5(5) . . . . ?
Ag1 N2 C9 C10 -9.2(9) 2_666 . . . ?
N2 C9 C10 C11 -23.1(9) . . . . ?
O1 C9 C10 C11 155.6(5) . . . . ?
N2 C9 C10 C16 156.7(6) . . . . ?
O1 C9 C10 C16 -24.6(8) . . . . ?
C16 C10 C11 C12 -1.2(9) . . . . ?
C9 C10 C11 C12 178.6(6) . . . . ?
C10 C11 C12 C14 -0.2(10) . . . . ?
C10 C11 C12 C13 -180.0(6) . . . . ?
Ag1 N1 C13 C12 -74(18) 1_665 . . . ?
C11 C12 C13 N1 -46(18) . . . . ?
C14 C12 C13 N1 134(18) . . . . ?
C11 C12 C14 C15 1.3(11) . . . . ?
C13 C12 C14 C15 -179.0(7) . . . . ?
C12 C14 C15 C16 -0.9(12) . . . . ?
C14 C15 C16 C10 -0.5(12) . . . . ?
C11 C10 C16 C15 1.6(10) . . . . ?
C9 C10 C16 C15 -178.2(7) . . . . ?
C19 C17 C18 C19 -0.7(12) 2_766 . . . ?
C17 C18 C19 C17 0.7(12) . . . 2_766 ?
N2 C9 O1 C8 0.3(6) . . . . ?
C10 C9 O1 C8 -178.6(5) . . . . ?
N3 C8 O1 C9 -0.3(6) . . . . ?
C6 C8 O1 C9 177.0(5) . . . . ?
