#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:17:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180421 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209034.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_7209034
loop_
_publ_author_name
'Argyle, Victoria J.'
'Woods, Laura M.'
'Roxburgh, Marina'
'Hanton, Lyall R.'
_publ_section_title
;
 Triflate anion and ligand influences in silver(i) coordination polymers
 of four isomeric dipyridyl ketone oximes
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              120
_journal_paper_doi               10.1039/c2ce26449h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C13 H9 Ag2 F6 N3 O7 S2'
_chemical_formula_weight         713.11
_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                96.288(5)
_cell_angle_beta                 103.286(5)
_cell_angle_gamma                116.555(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2591(8)
_cell_length_b                   10.2823(8)
_cell_length_c                   11.0872(15)
_cell_measurement_reflns_used    5824
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      39.00
_cell_measurement_theta_min      2.53
_cell_volume                     987.45(18)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10790
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+3.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3336
_reflns_number_total             3668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26449h.txt
_cod_data_source_block           vaa42_complex4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209034
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 0.27293(4) 0.17697(4) -0.56292(4) 0.02127(13) Uani 1 1 d .
Ag2 Ag 0.20022(4) -0.18421(4) -0.47316(3) 0.01968(13) Uani 1 1 d .
N1 N 0.2916(4) 0.3198(4) -0.7103(4) 0.0173(7) Uani 1 1 d .
C2 C 0.4344(5) 0.4108(5) -0.7136(4) 0.0150(8) Uani 1 1 d .
C3 C 0.4614(5) 0.5079(5) -0.7942(4) 0.0178(9) Uani 1 1 d .
H3A H 0.5607 0.5705 -0.7941 0.021 Uiso 1 1 calc R
C4 C 0.3373(5) 0.5094(5) -0.8745(4) 0.0207(9) Uani 1 1 d .
H4A H 0.3520 0.5732 -0.9294 0.025 Uiso 1 1 calc R
C5 C 0.1914(5) 0.4149(5) -0.8724(4) 0.0203(9) Uani 1 1 d .
H5A H 0.1064 0.4135 -0.9263 0.024 Uiso 1 1 calc R
C6 C 0.1741(5) 0.3229(5) -0.7891(5) 0.0200(9) Uani 1 1 d .
H6A H 0.0756 0.2599 -0.7878 0.024 Uiso 1 1 calc R
C7 C 0.5650(5) 0.4065(4) -0.6264(4) 0.0152(8) Uani 1 1 d .
N2 N 0.5409(4) 0.3554(4) -0.5279(4) 0.0169(7) Uani 1 1 d .
N3 N 0.9833(4) 0.6142(4) -0.5993(4) 0.0160(7) Uani 1 1 d .
C8 C 0.8491(5) 0.5720(5) -0.5761(4) 0.0157(8) Uani 1 1 d .
H8A H 0.8484 0.6237 -0.5021 0.019 Uiso 1 1 calc R
C9 C 0.7117(5) 0.4549(5) -0.6578(4) 0.0158(8) Uani 1 1 d .
C10 C 0.7110(5) 0.3787(5) -0.7704(4) 0.0202(9) Uani 1 1 d .
H10A H 0.6201 0.3007 -0.8277 0.024 Uiso 1 1 calc R
C11 C 0.8484(5) 0.4221(5) -0.7944(5) 0.0227(10) Uani 1 1 d .
H11A H 0.8520 0.3726 -0.8680 0.027 Uiso 1 1 calc R
C12 C 0.9809(5) 0.5400(5) -0.7082(5) 0.0215(9) Uani 1 1 d .
H12A H 1.0728 0.5694 -0.7263 0.026 Uiso 1 1 calc R
S1 S 0.11145(12) 0.05908(12) -0.32113(10) 0.0157(2) Uani 1 1 d .
O2 O 0.2342(4) 0.1600(4) -0.3637(3) 0.0235(7) Uani 1 1 d .
O3 O 0.0953(4) -0.0881(4) -0.3255(3) 0.0241(7) Uani 1 1 d .
O4 O -0.0312(3) 0.0600(3) -0.3667(3) 0.0231(7) Uani 1 1 d .
C20 C 0.1792(6) 0.1471(6) -0.1503(5) 0.0270(10) Uani 1 1 d .
F1 F 0.1904(4) 0.2822(3) -0.1352(3) 0.0403(8) Uani 1 1 d .
F2 F 0.0816(4) 0.0669(4) -0.0927(3) 0.0341(7) Uani 1 1 d .
F3 F 0.3156(4) 0.1639(4) -0.0939(3) 0.0436(8) Uani 1 1 d .
S2 S 0.42406(12) -0.05043(11) -0.69750(10) 0.0149(2) Uani 1 1 d .
O5 O 0.3456(3) -0.0291(3) -0.6110(3) 0.0197(7) Uani 1 1 d .
O6 O 0.4303(4) -0.1885(3) -0.7072(3) 0.0250(7) Uani 1 1 d .
O7 O 0.5639(4) 0.0808(3) -0.6900(3) 0.0224(7) Uani 1 1 d .
C30 C 0.2987(6) -0.0785(5) -0.8553(5) 0.0273(11) Uani 1 1 d .
F4 F 0.1616(4) -0.1991(4) -0.8798(4) 0.0500(9) Uani 1 1 d .
F5 F 0.2781(4) 0.0397(4) -0.8623(3) 0.0408(8) Uani 1 1 d .
F6 F 0.3563(4) -0.0988(4) -0.9465(3) 0.0403(8) Uani 1 1 d .
O1 O 0.6676(3) 0.3551(3) -0.4502(3) 0.0193(6) Uani 1 1 d .
H1A H 0.626(7) 0.296(7) -0.408(6) 0.029 Uiso 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_1
_geom_angle_site_symmetry_3
N1 Ag1 O2 142.95(12) . .
N1 Ag1 N2 70.06(12) . .
O2 Ag1 N2 108.54(12) . .
N1 Ag1 O4 112.47(12) . 2_554
O2 Ag1 O4 81.76(11) . 2_554
N2 Ag1 O4 159.82(11) . 2_554
N1 Ag1 O5 113.79(11) . .
O2 Ag1 O5 102.85(11) . .
N2 Ag1 O5 86.23(11) . .
O4 Ag1 O5 74.38(10) 2_554 .
N3 Ag2 O7 149.67(12) 1_445 2_654
N3 Ag2 O3 99.70(12) 1_445 .
O7 Ag2 O3 89.99(11) 2_654 .
N3 Ag2 O5 109.60(12) 1_445 .
O7 Ag2 O5 88.11(11) 2_654 .
O3 Ag2 O5 123.04(10) . .
C6 N1 C2 118.0(4) . .
C6 N1 Ag1 125.2(3) . .
C2 N1 Ag1 116.7(3) . .
N1 C2 C3 122.2(4) . .
N1 C2 C7 118.0(4) . .
C3 C2 C7 119.8(4) . .
C4 C3 C2 118.5(4) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
C5 C4 C3 119.3(4) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C6 C5 C4 118.8(4) . .
C6 C5 H5A 120.6 . .
C4 C5 H5A 120.6 . .
N1 C6 C5 123.2(4) . .
N1 C6 H6A 118.4 . .
C5 C6 H6A 118.4 . .
N2 C7 C2 115.9(4) . .
N2 C7 C9 124.1(4) . .
C2 C7 C9 119.9(4) . .
C7 N2 O1 113.0(3) . .
C7 N2 Ag1 113.2(3) . .
O1 N2 Ag1 126.5(2) . .
C8 N3 C12 117.6(4) . .
C8 N3 Ag2 121.7(3) . 1_665
C12 N3 Ag2 120.4(3) . 1_665
N3 C8 C9 122.7(4) . .
N3 C8 H8A 118.6 . .
C9 C8 H8A 118.6 . .
C8 C9 C10 119.0(4) . .
C8 C9 C7 121.4(4) . .
C10 C9 C7 119.6(4) . .
C11 C10 C9 118.3(4) . .
C11 C10 H10A 120.9 . .
C9 C10 H10A 120.9 . .
C10 C11 C12 119.3(4) . .
C10 C11 H11A 120.4 . .
C12 C11 H11A 120.4 . .
N3 C12 C11 123.0(4) . .
N3 C12 H12A 118.5 . .
C11 C12 H12A 118.5 . .
O4 S1 O3 114.39(19) . .
O4 S1 O2 114.85(19) . .
O3 S1 O2 115.69(19) . .
O4 S1 C20 103.4(2) . .
O3 S1 C20 104.1(2) . .
O2 S1 C20 102.0(2) . .
S1 O2 Ag1 134.6(2) . .
S1 O3 Ag2 118.67(18) . .
S1 O4 Ag1 119.44(18) . 2_554
F3 C20 F2 109.0(4) . .
F3 C20 F1 108.0(4) . .
F2 C20 F1 108.2(4) . .
F3 C20 S1 111.6(4) . .
F2 C20 S1 111.0(3) . .
F1 C20 S1 109.1(3) . .
O7 S2 O6 115.6(2) . .
O7 S2 O5 115.02(19) . .
O6 S2 O5 114.57(19) . .
O7 S2 C30 102.3(2) . .
O6 S2 C30 102.6(2) . .
O5 S2 C30 104.3(2) . .
S2 O5 Ag2 135.40(18) . .
S2 O5 Ag1 130.85(18) . .
Ag2 O5 Ag1 93.36(10) . .
S2 O7 Ag2 126.15(19) . 2_654
F6 C30 F5 108.1(4) . .
F6 C30 F4 107.6(4) . .
F5 C30 F4 108.2(4) . .
F6 C30 S2 111.7(3) . .
F5 C30 S2 110.6(3) . .
F4 C30 S2 110.6(4) . .
N2 O1 H1A 100(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.298(4) .
Ag1 O2 2.344(3) .
Ag1 N2 2.433(4) .
Ag1 O4 2.447(3) 2_554
Ag1 O5 2.584(3) .
Ag2 N3 2.239(4) 1_445
Ag2 O7 2.350(3) 2_654
Ag2 O3 2.495(3) .
Ag2 O5 2.561(3) .
N1 C6 1.332(6) .
N1 C2 1.353(5) .
C2 C3 1.391(6) .
C2 C7 1.483(6) .
C3 C4 1.383(6) .
C3 H3A 0.9300 .
C4 C5 1.380(6) .
C4 H4A 0.9300 .
C5 C6 1.378(7) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 N2 1.289(6) .
C7 C9 1.498(6) .
N2 O1 1.387(5) .
N3 C8 1.343(5) .
N3 C12 1.345(6) .
N3 Ag2 2.239(4) 1_665
C8 C9 1.383(6) .
C8 H8A 0.9300 .
C9 C10 1.397(6) .
C10 C11 1.376(6) .
C10 H10A 0.9300 .
C11 C12 1.381(7) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
S1 O4 1.440(3) .
S1 O3 1.441(3) .
S1 O2 1.448(3) .
S1 C20 1.829(5) .
O4 Ag1 2.447(3) 2_554
C20 F3 1.318(6) .
C20 F2 1.327(5) .
C20 F1 1.330(6) .
S2 O7 1.441(3) .
S2 O6 1.442(3) .
S2 O5 1.443(3) .
S2 C30 1.823(5) .
O7 Ag2 2.350(3) 2_654
C30 F6 1.325(6) .
C30 F5 1.330(6) .
C30 F4 1.335(6) .
O1 H1A 0.83(6) .
