#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511480.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_4511480
loop_
_publ_author_name
'Dong, Yu-Bin'
'Wang, Le'
'Ma, Jian-Ping'
'Zhao, Xia-Xia'
'Shen, Da-Zhong'
'Huang, Ru-Qi'
_publ_section_title
;
 Ag(I) Complexes Generated from Double Schiff-Base Ligand with Thiazole as
 the Terminal Binding Sites
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2475
_journal_paper_doi               10.1021/cg060158g
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C14 H18 Ag F6 N4 O S2 Sb'
_chemical_formula_weight         666.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 110.993(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.381(6)
_cell_length_b                   9.979(4)
_cell_length_c                   16.373(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2193.7(16)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11153
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.377
_exptl_absorpt_correction_T_max  0.5993
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0620
_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)+(0.1030P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                2369
_reflns_number_total             3987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060158gsi20060322_030649.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2193.7(17)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4511480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.50304(4) 0.24586(5) 0.40672(4) 0.0780(3) Uani 1 1 d .
N1 N 0.6148(3) 0.0945(5) 0.4765(3) 0.0575(12) Uani 1 1 d .
N2 N 0.6283(4) 0.2139(5) 0.3298(3) 0.0589(13) Uani 1 1 d .
N3 N 0.6295(4) 0.2656(5) 0.2524(3) 0.0555(13) Uani 1 1 d .
N4 N 0.6102(3) 0.3945(5) 0.0978(3) 0.0570(12) Uani 1 1 d .
C1 C 0.6986(5) -0.0668(7) 0.5714(4) 0.080(2) Uani 1 1 d .
H11 H 0.7164 -0.1202 0.6212 0.095 Uiso 1 1 calc R
C2 C 0.6297(5) 0.0299(7) 0.5520(4) 0.0710(18) Uani 1 1 d .
H2 H 0.5947 0.0510 0.5883 0.085 Uiso 1 1 calc R
C3 C 0.6732(4) 0.0484(6) 0.4380(3) 0.0546(14) Uani 1 1 d .
C4 C 0.6798(4) 0.1087(6) 0.3578(3) 0.0560(14) Uani 1 1 d .
C5 C 0.7446(5) 0.0436(7) 0.3166(4) 0.083(2) Uani 1 1 d .
H5A H 0.7364 0.0873 0.2623 0.124 Uiso 1 1 calc R
H5B H 0.7266 -0.0492 0.3059 0.124 Uiso 1 1 calc R
H5C H 0.8129 0.0503 0.3551 0.124 Uiso 1 1 calc R
C6 C 0.6763(4) 0.3746(6) 0.2566(3) 0.0515(13) Uani 1 1 d .
C7 C 0.7396(6) 0.4435(7) 0.3399(4) 0.084(2) Uani 1 1 d .
H7A H 0.7362 0.3946 0.3893 0.126 Uiso 1 1 calc R
H7B H 0.7154 0.5330 0.3408 0.126 Uiso 1 1 calc R
H7C H 0.8073 0.4469 0.3427 0.126 Uiso 1 1 calc R
C8 C 0.6715(4) 0.4350(6) 0.1736(3) 0.0544(14) Uani 1 1 d .
C9 C 0.6254(5) 0.4652(7) 0.0315(4) 0.0730(18) Uani 1 1 d .
H9 H 0.5881 0.4500 -0.0272 0.088 Uiso 1 1 calc R
C10 C 0.6970(5) 0.5567(7) 0.0572(4) 0.0749(19) Uani 1 1 d .
H10 H 0.7158 0.6114 0.0198 0.090 Uiso 1 1 calc R
C11 C 0.0794(17) 0.791(2) 0.3749(17) 0.248(11) Uani 1 1 d D
H11B H 0.0698 0.7187 0.3332 0.298 Uiso 1 1 calc R
H11A H 0.1194 0.8623 0.3639 0.298 Uiso 1 1 calc R
C12 C -0.012(2) 0.837(3) 0.384(2) 0.41(3) Uani 1 1 d D
H12A H -0.0603 0.8610 0.3270 0.490 Uiso 1 1 calc R
H12B H 0.0010 0.9161 0.4211 0.490 Uiso 1 1 calc R
C13 C -0.0497(12) 0.729(2) 0.4225(19) 0.254(12) Uani 1 1 d D
H13A H -0.1108 0.6906 0.3820 0.305 Uiso 1 1 calc R
H13B H -0.0587 0.7552 0.4762 0.305 Uiso 1 1 calc R
C14 C 0.0368(19) 0.639(2) 0.438(2) 0.37(2) Uani 1 1 d D
H14A H 0.0347 0.5914 0.3862 0.449 Uiso 1 1 calc R
H14B H 0.0453 0.5769 0.4859 0.449 Uiso 1 1 calc R
S1 S 0.74884(14) 0.56003(19) 0.16685(11) 0.0776(6) Uani 1 1 d .
S2 S 0.74828(14) -0.07825(19) 0.49288(11) 0.0789(6) Uani 1 1 d .
Sb1 Sb 0.5000 0.74627(5) 0.2500 0.0699(3) Uani 1 2 d S
Sb2 Sb 0.0000 0.25839(7) 0.2500 0.0955(4) Uani 1 2 d S
F1 F 0.5000 0.9288(8) 0.2500 0.224(7) Uani 1 2 d S
F2 F 0.3615(4) 0.7456(4) 0.2033(4) 0.125(2) Uani 1 1 d .
F3 F 0.4976(7) 0.7477(7) 0.3600(4) 0.215(5) Uani 1 1 d .
F4 F 0.5105(18) 0.5660(9) 0.2790(11) 0.137(8) Uani 0.50 1 d P
F5 F 0.0000 0.0938(19) 0.2500 0.68(3) Uani 1 2 d S
F6 F -0.0643(15) 0.275(2) 0.3146(12) 0.57(2) Uani 1 1 d .
F7 F 0.1058(10) 0.2600(9) 0.3479(10) 0.349(10) Uani 1 1 d .
F8 F 0.0000 0.4269(13) 0.2500 0.437(19) Uani 1 2 d S
O1 O 0.1124(11) 0.7486(14) 0.4627(12) 0.237(8) Uani 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'
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'
Sb Sb -0.5866 1.5461 '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'
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 151.63(16) 2_655 .
N4 Ag1 N2 135.65(16) 2_655 .
N1 Ag1 N2 70.02(16) . .
N4 Ag1 N3 69.40(15) 2_655 2_655
N1 Ag1 N3 134.48(16) . 2_655
N2 Ag1 N3 84.83(16) . 2_655
C3 N1 C2 111.1(5) . .
C3 N1 Ag1 118.0(4) . .
C2 N1 Ag1 130.7(4) . .
C4 N2 N3 116.3(5) . .
C4 N2 Ag1 110.4(4) . .
N3 N2 Ag1 130.6(4) . .
C6 N3 N2 117.0(5) . .
C6 N3 Ag1 107.5(3) . 2_655
N2 N3 Ag1 130.0(4) . 2_655
C8 N4 C9 110.3(5) . .
C8 N4 Ag1 119.0(3) . 2_655
C9 N4 Ag1 130.4(4) . 2_655
C2 C1 S2 110.4(5) . .
C1 C2 N1 115.1(6) . .
N1 C3 C4 123.0(5) . .
N1 C3 S2 113.9(4) . .
C4 C3 S2 122.9(4) . .
N2 C4 C3 116.2(5) . .
N2 C4 C5 125.4(5) . .
C3 C4 C5 118.4(5) . .
N3 C6 C8 117.1(5) . .
N3 C6 C7 125.3(5) . .
C8 C6 C7 117.6(5) . .
N4 C8 C6 123.1(5) . .
N4 C8 S1 113.6(4) . .
C6 C8 S1 123.2(4) . .
C10 C9 N4 115.3(6) . .
C9 C10 S1 110.5(5) . .
O1 C11 C12 88.8(17) . .
C11 C12 C13 107.4(19) . .
C12 C13 C14 96.0(19) . .
C13 C14 O1 95.4(16) . .
C10 S1 C8 90.3(3) . .
C1 S2 C3 89.5(3) . .
F3 Sb1 F3 179.1(5) 2_655 .
F3 Sb1 F1 89.6(2) 2_655 .
F3 Sb1 F1 89.6(2) . .
F3 Sb1 F4 77.4(7) 2_655 2_655
F3 Sb1 F4 103.5(7) . 2_655
F1 Sb1 F4 166.1(5) . 2_655
F3 Sb1 F4 103.5(7) 2_655 .
F3 Sb1 F4 77.4(7) . .
F1 Sb1 F4 166.1(5) . .
F4 Sb1 F4 27.7(10) 2_655 .
F3 Sb1 F2 90.6(4) 2_655 2_655
F3 Sb1 F2 89.5(4) . 2_655
F1 Sb1 F2 90.22(12) . 2_655
F4 Sb1 F2 94.5(8) 2_655 2_655
F4 Sb1 F2 85.1(8) . 2_655
F3 Sb1 F2 89.5(4) 2_655 .
F3 Sb1 F2 90.6(4) . .
F1 Sb1 F2 90.22(12) . .
F4 Sb1 F2 85.1(8) 2_655 .
F4 Sb1 F2 94.5(8) . .
F2 Sb1 F2 179.6(2) 2_655 .
F5 Sb2 F6 95.8(7) . 2
F5 Sb2 F6 95.8(7) . .
F6 Sb2 F6 168.4(15) 2 .
F5 Sb2 F8 180.000(2) . .
F6 Sb2 F8 84.2(7) 2 .
F6 Sb2 F8 84.2(7) . .
F5 Sb2 F7 90.5(3) . 2
F6 Sb2 F7 85.1(10) 2 2
F6 Sb2 F7 94.8(10) . 2
F8 Sb2 F7 89.5(3) . 2
F5 Sb2 F7 90.5(3) . .
F6 Sb2 F7 94.8(10) 2 .
F6 Sb2 F7 85.1(10) . .
F8 Sb2 F7 89.5(3) . .
F7 Sb2 F7 178.9(6) 2 .
F4 F4 Sb1 76.1(5) 2_655 .
C11 O1 C14 90.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.184(5) 2_655
Ag1 N1 2.204(5) .
Ag1 N2 2.560(5) .
Ag1 N3 2.627(5) 2_655
N1 C3 1.301(7) .
N1 C2 1.342(7) .
N2 C4 1.271(7) .
N2 N3 1.374(6) .
N3 C6 1.268(6) .
N3 Ag1 2.627(5) 2_655
N4 C8 1.303(6) .
N4 C9 1.377(7) .
N4 Ag1 2.184(5) 2_655
C1 C2 1.337(9) .
C1 S2 1.684(7) .
C3 C4 1.478(7) .
C3 S2 1.696(6) .
C4 C5 1.481(8) .
C6 C8 1.466(7) .
C6 C7 1.507(8) .
C8 S1 1.701(6) .
C9 C10 1.327(9) .
C10 S1 1.679(6) .
C11 O1 1.409(16) .
C11 C12 1.448(18) .
C12 C13 1.456(17) .
C13 C14 1.475(17) .
C14 O1 1.490(19) .
Sb1 F3 1.813(6) 2_655
Sb1 F3 1.813(6) .
Sb1 F1 1.822(8) .
Sb1 F4 1.853(9) 2_655
Sb1 F4 1.853(9) .
Sb1 F2 1.860(6) 2_655
Sb1 F2 1.860(6) .
Sb2 F5 1.643(19) .
Sb2 F6 1.644(14) 2
Sb2 F6 1.644(14) .
Sb2 F8 1.682(13) .
Sb2 F7 1.771(11) 2
Sb2 F7 1.771(11) .
F4 F4 0.89(3) 2_655
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_4
N4 Ag1 N1 C3 -170.2(4) 2_655 .
N2 Ag1 N1 C3 -12.1(4) . .
N3 Ag1 N1 C3 48.5(5) 2_655 .
N4 Ag1 N1 C2 16.0(8) 2_655 .
N2 Ag1 N1 C2 174.1(6) . .
N3 Ag1 N1 C2 -125.3(5) 2_655 .
N4 Ag1 N2 C4 178.9(4) 2_655 .
N1 Ag1 N2 C4 13.6(4) . .
N3 Ag1 N2 C4 -127.8(4) 2_655 .
N4 Ag1 N2 N3 -21.0(6) 2_655 .
N1 Ag1 N2 N3 173.7(5) . .
N3 Ag1 N2 N3 32.3(4) 2_655 .
C4 N2 N3 C6 -108.9(6) . .
Ag1 N2 N3 C6 92.0(6) . .
C4 N2 N3 Ag1 101.1(6) . 2_655
Ag1 N2 N3 Ag1 -58.0(6) . 2_655
S2 C1 C2 N1 0.5(8) . .
C3 N1 C2 C1 -0.8(8) . .
Ag1 N1 C2 C1 173.4(5) . .
C2 N1 C3 C4 -174.2(6) . .
Ag1 N1 C3 C4 10.8(7) . .
C2 N1 C3 S2 0.7(7) . .
Ag1 N1 C3 S2 -174.2(3) . .
N3 N2 C4 C3 -176.2(5) . .
Ag1 N2 C4 C3 -13.0(6) . .
N3 N2 C4 C5 3.8(9) . .
Ag1 N2 C4 C5 167.0(5) . .
N1 C3 C4 N2 3.4(8) . .
S2 C3 C4 N2 -171.1(5) . .
N1 C3 C4 C5 -176.6(6) . .
S2 C3 C4 C5 8.9(8) . .
N2 N3 C6 C8 -175.6(5) . .
Ag1 N3 C6 C8 -19.3(6) 2_655 .
N2 N3 C6 C7 7.1(9) . .
Ag1 N3 C6 C7 163.4(5) 2_655 .
C9 N4 C8 C6 -177.3(5) . .
Ag1 N4 C8 C6 7.4(7) 2_655 .
C9 N4 C8 S1 0.2(6) . .
Ag1 N4 C8 S1 -175.1(3) 2_655 .
N3 C6 C8 N4 11.2(8) . .
C7 C6 C8 N4 -171.3(6) . .
N3 C6 C8 S1 -166.0(4) . .
C7 C6 C8 S1 11.5(8) . .
C8 N4 C9 C10 0.2(9) . .
Ag1 N4 C9 C10 174.8(5) 2_655 .
N4 C9 C10 S1 -0.5(8) . .
O1 C11 C12 C13 -49(3) . .
C11 C12 C13 C14 6(4) . .
C12 C13 C14 O1 37(3) . .
C9 C10 S1 C8 0.5(6) . .
N4 C8 S1 C10 -0.4(5) . .
C6 C8 S1 C10 177.1(5) . .
C2 C1 S2 C3 0.0(6) . .
N1 C3 S2 C1 -0.4(5) . .
C4 C3 S2 C1 174.6(5) . .
F3 Sb1 F4 F4 -20(4) 2_655 2_655
F3 Sb1 F4 F4 160(4) . 2_655
F1 Sb1 F4 F4 180.000(11) . 2_655
F2 Sb1 F4 F4 -109(3) 2_655 2_655
F2 Sb1 F4 F4 70(3) . 2_655
C12 C11 O1 C14 70(2) . .
C13 C14 O1 C11 -71(2) . .
