#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:29:50 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181753 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055186.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_7055186
loop_
_publ_author_name
'Banerjee, Kaustuv'
'Biradha, Kumar'
_publ_section_title
;
 Two-dimensional coordination polymers and metal--organic gels of
 symmetrical and unsymmetrical dipyridyl β-diketones: luminescence, dye
 absorption and mechanical properties
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1997
_journal_paper_doi               10.1039/C5NJ02193F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C14 H10 Ag F3 N2 O5 S'
_chemical_formula_weight         483.17
_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
_audit_update_record
;
2015-05-27 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.915(6)
_cell_angle_beta                 111.122(6)
_cell_angle_gamma                101.924(6)
_cell_formula_units_Z            2
_cell_length_a                   8.404(2)
_cell_length_b                   9.573(2)
_cell_length_c                   10.905(3)
_cell_measurement_temperature    293(2)
_cell_volume                     795.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Apex-2 CCD'
_diffrn_measurement_method       hemisphere
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9071
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.414
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.684
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.684
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0604
_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)+(0.0196P)²+36.1472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                2357
_reflns_number_total             2796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02193f2.cif
_cod_data_source_block           kk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'not measured' 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 

 Adding full bibliography for 7055182--7055186.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055186
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
Ag1 Ag 0.51071(9) 0.37919(8) -0.09874(6) 0.0326(2) Uani 1 1 d .
S100 S 1.0066(3) 0.6581(2) 0.1317(2) 0.0285(5) Uani 1 1 d .
O101 O 0.8334(10) 0.6331(8) 0.0305(7) 0.058(2) Uani 1 1 d .
O102 O 1.1481(12) 0.6866(8) 0.0856(9) 0.063(2) Uani 1 1 d .
O103 O 1.0242(7) 0.5641(6) 0.2326(6) 0.0316(13) Uani 1 1 d .
C100 C 1.0267(10) 0.8315(10) 0.2160(8) 0.0321(19) Uani 1 1 d .
F101 F 0.8946(7) 0.8265(6) 0.2586(5) 0.0436(13) Uani 1 1 d .
F102 F 1.1766(7) 0.8718(6) 0.3185(5) 0.0443(13) Uani 1 1 d .
F103 F 1.0179(7) 0.9342(5) 0.1338(5) 0.0405(12) Uani 1 1 d .
O1 O 0.7256(8) 0.8046(7) -0.5113(6) 0.0393(15) Uani 1 1 d .
O2 O 1.0528(8) 0.8856(7) -0.4395(6) 0.0410(16) Uani 1 1 d .
C1 C 0.7484(11) 0.7489(9) -0.4046(8) 0.0295(18) Uani 1 1 d .
C2 C 0.9199(11) 0.7605(9) -0.3081(8) 0.0292(18) Uani 1 1 d .
H2 H 0.9331 0.7207 -0.2294 0.035 Uiso 1 1 calc R
C3 C 1.0655(11) 0.8296(8) -0.3299(8) 0.0272(17) Uani 1 1 d .
N11 N 0.4639(9) 0.5025(8) -0.2630(7) 0.0295(15) Uani 1 1 d .
C11 C 0.5899(10) 0.6650(8) -0.3847(8) 0.0260(17) Uani 1 1 d .
C12 C 0.6052(10) 0.5810(8) -0.2814(8) 0.0256(17) Uani 1 1 d .
H12 H 0.7167 0.5786 -0.2228 0.031 Uiso 1 1 calc R
C13 C 0.3040(11) 0.5053(10) -0.3480(8) 0.0317(19) Uani 1 1 d .
H13 H 0.2062 0.4523 -0.3356 0.038 Uiso 1 1 calc R
C14 C 0.2800(11) 0.5852(10) -0.4545(8) 0.035(2) Uani 1 1 d .
H14 H 0.1675 0.5842 -0.5133 0.042 Uiso 1 1 calc R
C15 C 0.4232(11) 0.6655(9) -0.4723(8) 0.0308(19) Uani 1 1 d .
H15 H 0.4085 0.7201 -0.5429 0.037 Uiso 1 1 calc R
N21 N 1.4495(9) 0.7623(7) -0.0504(7) 0.0282(15) Uani 1 1 d .
C21 C 1.2475(10) 0.8465(8) -0.2341(8) 0.0248(17) Uani 1 1 d .
C22 C 1.2859(11) 0.7560(8) -0.1350(8) 0.0259(17) Uani 1 1 d .
H22 H 1.1940 0.6886 -0.1273 0.031 Uiso 1 1 calc R
C23 C 1.5799(11) 0.8646(10) -0.0616(9) 0.0330(19) Uani 1 1 d .
H23 H 1.6942 0.8711 -0.0029 0.040 Uiso 1 1 calc R
C24 C 1.5527(12) 0.9593(10) -0.1548(9) 0.034(2) Uani 1 1 d .
H24 H 1.6463 1.0284 -0.1581 0.041 Uiso 1 1 calc R
C25 C 1.3844(12) 0.9502(9) -0.2433(9) 0.0330(19) Uani 1 1 d .
H25 H 1.3627 1.0123 -0.3080 0.040 Uiso 1 1 calc R
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'
Ag Ag -0.8971 1.1015 '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'
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'
S S 0.1246 0.1234 '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
N21 Ag1 N11 174.2(3) 2_765 .
N21 Ag1 Ag1 90.70(19) 2_765 2_665
N11 Ag1 Ag1 94.88(19) . 2_665
O102 S100 O103 115.5(4) . .
O102 S100 O101 115.4(5) . .
O103 S100 O101 114.8(4) . .
O102 S100 C100 102.6(4) . .
O103 S100 C100 103.9(4) . .
O101 S100 C100 101.8(4) . .
F102 C100 F101 108.6(7) . .
F102 C100 F103 108.1(7) . .
F101 C100 F103 106.7(7) . .
F102 C100 S100 111.5(6) . .
F101 C100 S100 110.6(6) . .
F103 C100 S100 111.2(6) . .
O1 C1 C2 121.2(8) . .
O1 C1 C11 118.0(7) . .
C2 C1 C11 120.7(7) . .
C3 C2 C1 120.8(8) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
O2 C3 C2 121.6(7) . .
O2 C3 C21 114.6(7) . .
C2 C3 C21 123.8(7) . .
C13 N11 C12 118.6(7) . .
C13 N11 Ag1 123.8(6) . .
C12 N11 Ag1 117.6(5) . .
C15 C11 C12 118.1(8) . .
C15 C11 C1 120.4(7) . .
C12 C11 C1 121.4(7) . .
N11 C12 C11 122.4(7) . .
N11 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
N11 C13 C14 121.8(8) . .
N11 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 119.5(8) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C11 119.6(8) . .
C14 C15 H15 120.2 . .
C11 C15 H15 120.2 . .
C22 N21 C23 117.2(7) . .
C22 N21 Ag1 118.9(5) . 2_765
C23 N21 Ag1 123.8(6) . 2_765
C25 C21 C22 118.7(7) . .
C25 C21 C3 120.7(7) . .
C22 C21 C3 120.6(7) . .
N21 C22 C21 122.8(7) . .
N21 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
N21 C23 C24 123.6(8) . .
N21 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C23 C24 C25 118.9(8) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C24 C25 C21 118.9(8) . .
C24 C25 H25 120.6 . .
C21 C25 H25 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N21 2.130(7) 2_765
Ag1 N11 2.141(7) .
Ag1 Ag1 3.1842(16) 2_665
S100 O102 1.431(7) .
S100 O103 1.430(6) .
S100 O101 1.440(7) .
S100 C100 1.816(9) .
C100 F102 1.319(9) .
C100 F101 1.343(10) .
C100 F103 1.348(10) .
O1 C1 1.264(10) .
O2 C3 1.305(10) .
C1 C2 1.424(11) .
C1 C11 1.499(12) .
C2 C3 1.370(12) .
C2 H2 0.9300 .
C3 C21 1.481(11) .
N11 C13 1.336(10) .
N11 C12 1.352(10) .
C11 C15 1.384(11) .
C11 C12 1.390(11) .
C12 H12 0.9300 .
C13 C14 1.389(12) .
C13 H13 0.9300 .
C14 C15 1.368(13) .
C14 H14 0.9300 .
C15 H15 0.9300 .
N21 C22 1.339(10) .
N21 C23 1.354(11) .
N21 Ag1 2.130(7) 2_765
C21 C25 1.392(11) .
C21 C22 1.396(11) .
C22 H22 0.9300 .
C23 C24 1.374(12) .
C23 H23 0.9300 .
C24 C25 1.378(12) .
C24 H24 0.9300 .
C25 H25 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
O102 S100 C100 F102 -63.2(7) .
O103 S100 C100 F102 57.5(7) .
O101 S100 C100 F102 177.0(7) .
O102 S100 C100 F101 175.8(6) .
O103 S100 C100 F101 -63.5(6) .
O101 S100 C100 F101 56.1(7) .
O102 S100 C100 F103 57.5(7) .
O103 S100 C100 F103 178.2(5) .
O101 S100 C100 F103 -62.2(7) .
O1 C1 C2 C3 -1.6(13) .
C11 C1 C2 C3 175.9(8) .
C1 C2 C3 O2 -0.7(13) .
C1 C2 C3 C21 179.7(8) .
N21 Ag1 N11 C13 76(3) 2_765
Ag1 Ag1 N11 C13 -86.7(7) 2_665
N21 Ag1 N11 C12 -104(3) 2_765
Ag1 Ag1 N11 C12 93.8(6) 2_665
O1 C1 C11 C15 -8.6(12) .
C2 C1 C11 C15 173.8(8) .
O1 C1 C11 C12 169.1(8) .
C2 C1 C11 C12 -8.5(12) .
C13 N11 C12 C11 0.6(12) .
Ag1 N11 C12 C11 -179.9(6) .
C15 C11 C12 N11 -1.1(12) .
C1 C11 C12 N11 -178.9(7) .
C12 N11 C13 C14 0.5(13) .
Ag1 N11 C13 C14 -178.9(7) .
N11 C13 C14 C15 -1.1(14) .
C13 C14 C15 C11 0.6(13) .
C12 C11 C15 C14 0.5(12) .
C1 C11 C15 C14 178.3(8) .
O2 C3 C21 C25 19.0(11) .
C2 C3 C21 C25 -161.4(8) .
O2 C3 C21 C22 -159.2(8) .
C2 C3 C21 C22 20.4(12) .
C23 N21 C22 C21 1.9(12) .
Ag1 N21 C22 C21 178.8(6) 2_765
C25 C21 C22 N21 -1.8(12) .
C3 C21 C22 N21 176.5(8) .
C22 N21 C23 C24 -0.7(13) .
Ag1 N21 C23 C24 -177.4(7) 2_765
N21 C23 C24 C25 -0.6(14) .
C23 C24 C25 C21 0.8(13) .
C22 C21 C25 C24 0.3(12) .
C3 C21 C25 C24 -177.9(8) .
