#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:41:55 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702869.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_7702869
loop_
_publ_author_name
'Muthu, Sebastian'
'Yip, John H. K.'
'Vittal, Jagadese J.'
_publ_section_title
;
 Coordination networks of Ag(i) and N,N′-
 bis(3-pyridinecarboxamide)-1,6-hexane: structures and anion exchange
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4561
_journal_paper_doi               10.1039/B206680G
_journal_year                    2002
_chemical_formula_sum            'C19 H22 Ag F3 N4 O5 S'
_chemical_formula_weight         583.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                108.6080(10)
_cell_angle_beta                 107.6770(10)
_cell_angle_gamma                93.5970(10)
_cell_formula_units_Z            2
_cell_length_a                   9.12890(10)
_cell_length_b                   10.0509(2)
_cell_length_c                   13.0946(2)
_cell_measurement_reflns_used    4940
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     1067.82(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6625
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.8747
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular Shape, Cut'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0339
_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)+(0.0304P)²+1.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                4230
_reflns_number_total             4649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206680g.txt
_cod_data_source_block           compound_AgLCF3SO3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702869
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 0.52842(3) 0.24976(2) 0.499932(18) 0.02909(8) Uani 1 1 d .
O1 O 0.4481(2) -0.09673(19) 0.84051(17) 0.0265(4) Uani 1 1 d .
O2 O 0.5669(2) 0.5948(2) 0.15781(18) 0.0289(4) Uani 1 1 d .
N1 N 0.5966(3) 0.1344(2) 0.61636(19) 0.0241(5) Uani 1 1 d .
N2 N 0.3731(3) 0.1171(2) 0.85566(19) 0.0212(4) Uani 1 1 d .
H2A H 0.3862 0.1970 0.8443 0.025 Uiso 1 1 calc R
N3 N 0.4301(3) 0.3601(2) 0.38403(19) 0.0230(5) Uani 1 1 d .
N4 N 0.6389(3) 0.3797(2) 0.1404(2) 0.0227(5) Uani 1 1 d .
H4A H 0.6269 0.3007 0.1533 0.027 Uiso 1 1 calc R
C1 C 0.7273(3) 0.0760(3) 0.6249(2) 0.0271(6) Uani 1 1 d .
H1 H 0.7872 0.0873 0.5802 0.032 Uiso 1 1 calc R
C2 C 0.7761(3) 0.0009(3) 0.6967(3) 0.0280(6) Uani 1 1 d .
H2 H 0.8685 -0.0370 0.7016 0.034 Uiso 1 1 calc R
C3 C 0.6879(3) -0.0182(3) 0.7613(2) 0.0240(5) Uani 1 1 d .
H3 H 0.7183 -0.0709 0.8096 0.029 Uiso 1 1 calc R
C4 C 0.5528(3) 0.0417(3) 0.7541(2) 0.0191(5) Uani 1 1 d .
C5 C 0.5111(3) 0.1174(3) 0.6809(2) 0.0206(5) Uani 1 1 d .
H5 H 0.4205 0.1583 0.6760 0.025 Uiso 1 1 calc R
C6 C 0.4524(3) 0.0153(3) 0.8207(2) 0.0186(5) Uani 1 1 d .
C7 C 0.2642(3) 0.0949(3) 0.9130(2) 0.0247(6) Uani 1 1 d .
H7A H 0.3229 0.0932 0.9888 0.030 Uiso 1 1 calc R
H7B H 0.1950 0.0024 0.8682 0.030 Uiso 1 1 calc R
C8 C 0.1669(3) 0.2121(3) 0.9266(2) 0.0241(5) Uani 1 1 d .
H8A H 0.1051 0.2114 0.8507 0.029 Uiso 1 1 calc R
H8B H 0.2362 0.3049 0.9689 0.029 Uiso 1 1 calc R
C9 C 0.0574(3) 0.1914(3) 0.9909(2) 0.0237(5) Uani 1 1 d .
H9A H -0.0049 0.0952 0.9517 0.028 Uiso 1 1 calc R
H9B H 0.1205 0.1989 1.0685 0.028 Uiso 1 1 calc R
C10 C 0.2917(3) 0.4059(3) 0.3708(2) 0.0279(6) Uani 1 1 d .
H10 H 0.2311 0.3874 0.4129 0.034 Uiso 1 1 calc R
C11 C 0.2361(3) 0.4785(3) 0.2979(3) 0.0295(6) Uani 1 1 d .
H11 H 0.1398 0.5096 0.2914 0.035 Uiso 1 1 calc R
C12 C 0.3230(3) 0.5053(3) 0.2346(2) 0.0253(6) Uani 1 1 d .
H12 H 0.2881 0.5565 0.1857 0.030 Uiso 1 1 calc R
C13 C 0.4638(3) 0.4548(3) 0.2445(2) 0.0181(5) Uani 1 1 d .
C14 C 0.5137(3) 0.3844(3) 0.3209(2) 0.0197(5) Uani 1 1 d .
H14 H 0.6097 0.3524 0.3289 0.024 Uiso 1 1 calc R
C15 C 0.5615(3) 0.4829(3) 0.1773(2) 0.0193(5) Uani 1 1 d .
C16 C 0.7434(3) 0.3980(3) 0.0789(3) 0.0267(6) Uani 1 1 d .
H16A H 0.8138 0.4902 0.1215 0.032 Uiso 1 1 calc R
H16B H 0.6817 0.3985 0.0034 0.032 Uiso 1 1 calc R
C17 C 0.8392(3) 0.2796(3) 0.0640(2) 0.0232(5) Uani 1 1 d .
H17A H 0.7689 0.1873 0.0216 0.028 Uiso 1 1 calc R
H17B H 0.9014 0.2793 0.1394 0.028 Uiso 1 1 calc R
C18 C 0.9474(3) 0.2995(3) -0.0007(2) 0.0238(5) Uani 1 1 d .
H18A H 1.0098 0.3958 0.0380 0.029 Uiso 1 1 calc R
H18B H 0.8839 0.2917 -0.0783 0.029 Uiso 1 1 calc R
C19 C 1.0768(3) 0.2851(3) 0.5603(2) 0.0286(6) Uani 1 1 d D
F1 F 1.2034(2) 0.2325(3) 0.54669(19) 0.0531(6) Uani 1 1 d D
F2 F 1.1127(3) 0.4253(2) 0.5922(2) 0.0593(6) Uani 1 1 d D
F3 F 1.0533(2) 0.2578(2) 0.64737(16) 0.0466(5) Uani 1 1 d D
S1 S 0.90788(8) 0.21021(8) 0.42833(6) 0.02699(15) Uani 1 1 d .
O3 O 0.7886(3) 0.2801(3) 0.4627(2) 0.0471(6) Uani 1 1 d .
O4 O 0.8854(3) 0.0605(3) 0.4065(2) 0.0547(7) Uani 1 1 d .
O5 O 0.9558(3) 0.2527(3) 0.34708(19) 0.0431(6) 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_1
_geom_angle_site_symmetry_3
N1 Ag1 N3 172.61(8) . .
N1 Ag1 O3 98.16(8) . .
N3 Ag1 O3 89.18(8) . .
C5 N1 C1 118.3(2) . .
C5 N1 Ag1 121.87(18) . .
C1 N1 Ag1 119.79(18) . .
C6 N2 C7 120.2(2) . .
C14 N3 C10 117.9(2) . .
C14 N3 Ag1 117.25(17) . .
C10 N3 Ag1 124.82(18) . .
C15 N4 C16 120.8(2) . .
N1 C1 C2 122.5(3) . .
C1 C2 C3 119.2(3) . .
C2 C3 C4 119.2(3) . .
C5 C4 C3 118.7(2) . .
C5 C4 C6 122.0(2) . .
C3 C4 C6 119.2(2) . .
N1 C5 C4 122.1(2) . .
O1 C6 N2 123.7(2) . .
O1 C6 C4 119.4(2) . .
N2 C6 C4 117.0(2) . .
N2 C7 C8 111.2(2) . .
C7 C8 C9 111.0(2) . .
C18 C9 C8 113.5(2) 1_456 .
N3 C10 C11 122.6(2) . .
C10 C11 C12 119.5(3) . .
C11 C12 C13 118.7(3) . .
C14 C13 C12 118.7(2) . .
C14 C13 C15 121.2(2) . .
C12 C13 C15 120.0(2) . .
N3 C14 C13 122.6(2) . .
O2 C15 N4 123.3(2) . .
O2 C15 C13 120.6(2) . .
N4 C15 C13 116.0(2) . .
N4 C16 C17 111.4(2) . .
C16 C17 C18 111.0(2) . .
C17 C18 C9 113.4(2) . 1_654
F2 C19 F3 107.2(2) . .
F2 C19 F1 106.7(3) . .
F3 C19 F1 107.3(2) . .
F2 C19 S1 111.6(2) . .
F3 C19 S1 112.5(2) . .
F1 C19 S1 111.2(2) . .
O4 S1 O5 115.50(17) . .
O4 S1 O3 114.18(18) . .
O5 S1 O3 115.23(15) . .
O4 S1 C19 104.39(15) . .
O5 S1 C19 103.61(14) . .
O3 S1 C19 101.49(15) . .
S1 O3 Ag1 146.27(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.168(2) .
Ag1 N3 2.170(2) .
Ag1 O3 2.584(2) .
O1 C6 1.234(3) .
O2 C15 1.231(3) .
N1 C5 1.352(3) .
N1 C1 1.353(4) .
N2 C6 1.332(3) .
N2 C7 1.461(3) .
N3 C14 1.347(3) .
N3 C10 1.352(4) .
N4 C15 1.336(3) .
N4 C16 1.460(3) .
C1 C2 1.375(4) .
C2 C3 1.377(4) .
C3 C4 1.397(4) .
C4 C5 1.387(3) .
C4 C6 1.509(3) .
C7 C8 1.517(4) .
C8 C9 1.532(3) .
C9 C18 1.526(4) 1_456
C10 C11 1.378(4) .
C11 C12 1.380(4) .
C12 C13 1.396(4) .
C13 C14 1.387(3) .
C13 C15 1.502(3) .
C16 C17 1.519(4) .
C17 C18 1.525(3) .
C18 C9 1.526(4) 1_654
C19 F2 1.324(3) .
C19 F3 1.327(3) .
C19 F1 1.337(3) .
C19 S1 1.827(3) .
S1 O4 1.428(3) .
S1 O5 1.433(2) .
S1 O3 1.440(2) .
