#------------------------------------------------------------------------------
#$Date: 2017-02-03 11:14:05 +0200 (Fri, 03 Feb 2017) $
#$Revision: 191222 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/76/7227614.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_7227614
loop_
_publ_author_name
'Ding, Bin'
'Wu, Jie'
'Wu, Xiang Xia'
'Huo, Jian Zhong'
'Zhu, Zhao Zhou'
'Liu, Yuan Yuan'
'Shi, Fang Xue'
_publ_section_title
;
 Syntheses, structural diversities and characterization of a series of
 coordination polymers with two isomeric oxadiazol-pyridine ligands
;
_journal_issue                   16
_journal_name_full               'RSC Adv.'
_journal_page_first              9704
_journal_paper_doi               10.1039/C6RA28153B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C9 H7 Ag F3 N3 O4 S'
_chemical_formula_weight         418.11
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1723(5)
_cell_length_b                   19.7588(12)
_cell_length_c                   8.6182(5)
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.61
_cell_volume                     1330.52(14)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.758
_exptl_transmission_factor_min   0.703
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0346P)²+0.8589P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2391
_reflns_number_total             2753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra28153b2.cif
_cod_data_source_block           n160329b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7227614
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.758
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.14601(3) 0.72043(2) 0.34917(3) 0.04401(11) Uani 1 1 d . .
S1 S 0.26484(9) 0.89533(4) 0.20766(9) 0.03688(18) Uani 1 1 d . .
O1 O 0.5111(2) 0.62622(9) 0.1496(2) 0.0353(5) Uani 1 1 d . .
O2 O 0.1626(3) 0.88273(12) 0.0448(3) 0.0544(6) Uani 1 1 d . .
O3 O 0.4404(3) 0.90714(15) 0.2248(4) 0.0778(9) Uani 1 1 d . .
O4 O 0.2285(3) 0.85216(11) 0.3269(3) 0.0526(6) Uani 1 1 d . .
F1 F 0.2734(6) 0.99686(15) 0.3976(4) 0.1396(16) Uani 1 1 d . .
F2 F 0.0234(5) 0.97297(16) 0.2405(5) 0.1341(15) Uani 1 1 d . .
F3 F 0.2043(4) 1.02372(12) 0.1492(4) 0.1061(10) Uani 1 1 d . .
N1 N 0.3148(3) 0.68378(12) 0.2155(3) 0.0327(5) Uani 1 1 d . .
N2 N 0.4040(3) 0.72852(12) 0.1435(3) 0.0333(5) Uani 1 1 d . .
N3 N 0.9234(3) 0.75200(13) -0.0732(3) 0.0342(5) Uani 1 1 d . .
C1 C 0.3802(4) 0.62436(14) 0.2153(4) 0.0337(6) Uani 1 1 d . .
C2 C 0.3344(5) 0.55975(17) 0.2752(5) 0.0599(10) Uani 1 1 d . .
H2A H 0.2221 0.5631 0.2887 0.090 Uiso 1 1 d R U
H2B H 0.4158 0.5493 0.3777 0.090 Uiso 1 1 d R U
H2C H 0.3353 0.5246 0.1987 0.090 Uiso 1 1 d R U
C3 C 0.5180(3) 0.69218(14) 0.1086(3) 0.0291(6) Uani 1 1 d . .
C4 C 0.6532(3) 0.71297(14) 0.0396(3) 0.0288(6) Uani 1 1 d . .
C5 C 0.7512(4) 0.66541(15) -0.0100(4) 0.0366(6) Uani 1 1 d . .
H5 H 0.7278 0.6195 -0.0058 0.044 Uiso 1 1 calc R U
C6 C 0.8833(4) 0.68678(16) -0.0655(4) 0.0380(7) Uani 1 1 d . .
H6 H 0.9480 0.6544 -0.0994 0.046 Uiso 1 1 calc R U
C7 C 0.8262(4) 0.79827(15) -0.0262(4) 0.0348(6) Uani 1 1 d . .
H7 H 0.8516 0.8439 -0.0326 0.042 Uiso 1 1 calc R U
C8 C 0.6908(4) 0.78098(14) 0.0307(4) 0.0325(6) Uani 1 1 d . .
H8 H 0.6263 0.8141 0.0624 0.039 Uiso 1 1 calc R U
C9 C 0.1859(7) 0.97584(19) 0.2489(5) 0.0699(12) 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_3
N1 Ag1 N3 164.72(9) 4_476
O3 S1 O2 114.43(18) .
O3 S1 O4 116.06(17) .
O2 S1 O4 114.63(15) .
O3 S1 C9 104.2(2) .
O2 S1 C9 102.05(18) .
O4 S1 C9 102.95(18) .
C1 O1 C3 103.6(2) .
C1 N1 N2 107.7(2) .
C1 N1 Ag1 129.35(19) .
N2 N1 Ag1 121.33(17) .
C3 N2 N1 105.0(2) .
C6 N3 C7 117.7(2) .
C6 N3 Ag1 119.61(19) 4_675
C7 N3 Ag1 122.67(19) 4_675
N1 C1 O1 110.8(2) .
N1 C1 C2 130.0(3) .
O1 C1 C2 119.2(3) .
C1 C2 H2A 109.5 .
C1 C2 H2B 109.4 .
H2A C2 H2B 109.5 .
C1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
N2 C3 O1 112.9(2) .
N2 C3 C4 128.9(2) .
O1 C3 C4 118.1(2) .
C5 C4 C8 119.0(2) .
C5 C4 C3 120.8(2) .
C8 C4 C3 120.1(2) .
C6 C5 C4 119.1(3) .
C6 C5 H5 120.5 .
C4 C5 H5 120.5 .
N3 C6 C5 123.0(3) .
N3 C6 H6 118.5 .
C5 C6 H6 118.5 .
N3 C7 C8 122.9(3) .
N3 C7 H7 118.5 .
C8 C7 H7 118.5 .
C7 C8 C4 118.3(3) .
C7 C8 H8 120.9 .
C4 C8 H8 120.9 .
F2 C9 F3 107.6(4) .
F2 C9 F1 108.4(4) .
F3 C9 F1 105.7(4) .
F2 C9 S1 111.7(3) .
F3 C9 S1 113.1(3) .
F1 C9 S1 110.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.165(2) .
Ag1 N3 2.184(2) 4_476
S1 O3 1.418(3) .
S1 O2 1.430(2) .
S1 O4 1.432(2) .
S1 C9 1.791(4) .
O1 C1 1.349(3) .
O1 C3 1.356(3) .
F1 C9 1.337(5) .
F2 C9 1.310(6) .
F3 C9 1.316(5) .
N1 C1 1.290(4) .
N1 N2 1.401(3) .
N2 C3 1.280(4) .
N3 C6 1.336(4) .
N3 C7 1.348(4) .
N3 Ag1 2.184(2) 4_675
C1 C2 1.466(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.459(4) .
C4 C5 1.381(4) .
C4 C8 1.385(4) .
C5 C6 1.369(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.379(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
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
C1 N1 N2 C3 -1.1(3) .
Ag1 N1 N2 C3 165.64(19) .
N2 N1 C1 O1 1.0(3) .
Ag1 N1 C1 O1 -164.30(18) .
N2 N1 C1 C2 -179.8(3) .
Ag1 N1 C1 C2 14.9(5) .
C3 O1 C1 N1 -0.6(3) .
C3 O1 C1 C2 -179.9(3) .
N1 N2 C3 O1 0.8(3) .
N1 N2 C3 C4 -176.3(3) .
C1 O1 C3 N2 -0.2(3) .
C1 O1 C3 C4 177.3(2) .
N2 C3 C4 C5 -171.4(3) .
O1 C3 C4 C5 11.6(4) .
N2 C3 C4 C8 12.0(5) .
O1 C3 C4 C8 -165.0(3) .
C8 C4 C5 C6 0.4(4) .
C3 C4 C5 C6 -176.3(3) .
C7 N3 C6 C5 -1.2(4) .
Ag1 N3 C6 C5 176.5(2) 4_675
C4 C5 C6 N3 0.5(5) .
C6 N3 C7 C8 1.0(4) .
Ag1 N3 C7 C8 -176.6(2) 4_675
N3 C7 C8 C4 -0.2(4) .
C5 C4 C8 C7 -0.5(4) .
C3 C4 C8 C7 176.1(3) .
O3 S1 C9 F2 -178.9(3) .
O2 S1 C9 F2 61.7(4) .
O4 S1 C9 F2 -57.3(4) .
O3 S1 C9 F3 59.5(4) .
O2 S1 C9 F3 -59.8(4) .
O4 S1 C9 F3 -178.9(3) .
O3 S1 C9 F1 -58.5(4) .
O2 S1 C9 F1 -177.8(3) .
O4 S1 C9 F1 63.1(4) .
