#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307319.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_4307319
loop_
_publ_author_name
'David B. Cordes'
'Lyall R. Hanton'
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@alkali.otago.ac.nz
_publ_section_title
;
Structural Invariance in Silver(I) Coordination Networks Formed Using
Flexible Four-Armed Thiopyridine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1634
_journal_page_last               1644
_journal_paper_doi               10.1021/ic061867m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C17 H17 Ag1 N2 S2, C1 O3 F3 S1, 1.5 (H2 O)'
_chemical_formula_sum            'C18 H20 Ag F3 N2 O4.5 S3'
_chemical_formula_weight         597.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 123.276(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.100(11)
_cell_length_b                   22.556(13)
_cell_length_c                   14.617(9)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      19.69
_cell_measurement_theta_min      2.42
_cell_volume                     5540(6)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.942
_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  0.1224
_diffrn_reflns_av_sigmaI/netI    0.1965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.348671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0597
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                1790
_reflns_number_total             5419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061867msi20060928_092243_1.cif
_cod_data_source_block           sdc4tat
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5540(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H20 Ag F3 N2 O4.50 S3'
_cod_database_code               4307319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2276(5) 0.0553(3) 0.1173(9) 0.100(3) Uani 1 1 d . . .
H1 H 0.1890 0.0547 0.1338 0.120 Uiso 1 1 calc R . .
C2 C 0.2152(4) 0.0221(3) 0.0264(8) 0.099(3) Uani 1 1 d . . .
H2 H 0.1677 0.0018 -0.0186 0.119 Uiso 1 1 calc R . .
C3 C 0.2750(5) 0.0204(3) 0.0058(7) 0.071(2) Uani 1 1 d . . .
C4 C 0.3419(4) 0.0520(3) 0.0757(8) 0.089(3) Uani 1 1 d . . .
H4 H 0.3840 0.0517 0.0661 0.106 Uiso 1 1 calc R . .
C5 C 0.3484(5) 0.0836(4) 0.1583(8) 0.108(4) Uani 1 1 d . . .
H5 H 0.3953 0.1044 0.2043 0.130 Uiso 1 1 calc R . .
C6 C 0.4771(6) 0.1875(4) 0.4161(8) 0.134(4) Uani 1 1 d . . .
H6 H 0.4808 0.1508 0.3903 0.160 Uiso 1 1 calc R . .
C7 C 0.5451(5) 0.2222(6) 0.4724(8) 0.132(4) Uani 1 1 d . . .
H7 H 0.5928 0.2097 0.4827 0.159 Uiso 1 1 calc R . .
C8 C 0.5394(6) 0.2762(5) 0.5126(8) 0.093(3) Uani 1 1 d . . .
C9 C 0.4689(5) 0.2921(4) 0.4953(8) 0.105(3) Uani 1 1 d . . .
H9 H 0.4632 0.3272 0.5236 0.126 Uiso 1 1 calc R . .
C10 C 0.4045(5) 0.2537(4) 0.4329(8) 0.103(3) Uani 1 1 d . . .
H10 H 0.3547 0.2658 0.4159 0.124 Uiso 1 1 calc R . .
C11 C 0.2893(4) 0.2105(3) 0.5838(6) 0.0519(19) Uani 1 1 d . . .
H11 H 0.3159 0.1827 0.6395 0.062 Uiso 1 1 calc R . .
C12 C 0.2333(4) 0.1908(3) 0.4801(8) 0.053(2) Uani 1 1 d . . .
C13 C 0.1918(4) 0.2290(3) 0.3907(7) 0.061(2) Uani 1 1 d . . .
C14 C 0.2194(3) 0.1239(2) 0.4626(6) 0.066(2) Uani 1 1 d . . .
H14A H 0.1699 0.1160 0.3935 0.079 Uiso 1 1 calc R . .
H14B H 0.2163 0.1066 0.5209 0.079 Uiso 1 1 calc R . .
C15 C 0.1334(4) 0.2129(3) 0.2740(6) 0.071(2) Uani 1 1 d . . .
H15A H 0.0891 0.2404 0.2404 0.085 Uiso 1 1 calc R . .
H15B H 0.1131 0.1732 0.2686 0.085 Uiso 1 1 calc R . .
C16 C 0.2651(4) 0.0167(3) 0.4116(7) 0.086(3) Uani 1 1 d . . .
H16A H 0.2094 0.0184 0.3524 0.103 Uiso 1 1 calc R . .
H16B H 0.2945 -0.0013 0.3838 0.103 Uiso 1 1 calc R . .
C17 C 0.6149(4) 0.3157(4) 0.5805(7) 0.138(4) Uani 1 1 d . . .
H17A H 0.5993 0.3541 0.5929 0.166 Uiso 1 1 calc R . .
H17B H 0.6388 0.3220 0.5389 0.166 Uiso 1 1 calc R . .
N1 N 0.2911(4) 0.0864(3) 0.1773(6) 0.091(2) Uani 1 1 d . . .
N2 N 0.4098(4) 0.2029(3) 0.3978(5) 0.074(2) Uani 1 1 d . . .
S1 S 0.30306(10) 0.09184(7) 0.46247(18) 0.0765(7) Uani 1 1 d . . .
S2 S 0.18663(11) 0.21689(8) 0.20900(18) 0.0783(7) Uani 1 1 d . . .
Ag1 Ag 0.29991(3) 0.14189(2) 0.30878(6) 0.0823(3) 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'
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'
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'
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
_geom_angle_publ_flag
N1 C1 C2 121.4(7) . . ?
C3 C2 C1 119.2(7) . . ?
C4 C3 C2 116.0(8) . . ?
C4 C3 C16 123.3(8) . 6 ?
C2 C3 C16 120.7(8) . 6 ?
C5 C4 C3 121.3(8) . . ?
N1 C5 C4 123.1(8) . . ?
N2 C6 C7 123.9(9) . . ?
C8 C7 C6 117.6(9) . . ?
C9 C8 C7 118.7(9) . . ?
C9 C8 C17 121.6(10) . . ?
C7 C8 C17 119.7(10) . . ?
C8 C9 C10 117.3(9) . . ?
N2 C10 C9 124.2(8) . . ?
C12 C11 C13 122.9(7) . 7_556 ?
C11 C12 C13 122.6(6) . . ?
C11 C12 C14 117.8(7) . . ?
C13 C12 C14 119.5(7) . . ?
C12 C13 C11 114.4(7) . 7_556 ?
C12 C13 C15 127.7(7) . . ?
C11 C13 C15 117.9(7) 7_556 . ?
C12 C14 S1 107.9(4) . . ?
C13 C15 S2 105.7(4) . . ?
C3 C16 S1 108.6(5) 6_556 . ?
C8 C17 S2 112.1(5) . 8_556 ?
C1 N1 C5 118.8(8) . . ?
C1 N1 Ag1 118.3(6) . . ?
C5 N1 Ag1 122.9(6) . . ?
C6 N2 C10 118.1(8) . . ?
C6 N2 Ag1 122.3(6) . . ?
C10 N2 Ag1 119.6(6) . . ?
C14 S1 C16 100.8(3) . . ?
C14 S1 Ag1 104.7(2) . . ?
C16 S1 Ag1 104.7(3) . . ?
C15 S2 C17 99.6(4) . 8_455 ?
C15 S2 Ag1 105.7(2) . . ?
C17 S2 Ag1 106.3(2) 8_455 . ?
N1 Ag1 N2 115.0(3) . . ?
N1 Ag1 S1 118.52(19) . . ?
N2 Ag1 S1 102.70(17) . . ?
N1 Ag1 S2 104.88(17) . . ?
N2 Ag1 S2 101.81(18) . . ?
S1 Ag1 S2 112.93(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.289(9) . ?
C1 C2 1.424(11) . ?
C2 C3 1.391(9) . ?
C3 C4 1.362(9) . ?
C3 C16 1.527(9) 6 ?
C4 C5 1.346(9) . ?
C5 N1 1.326(8) . ?
C6 N2 1.274(9) . ?
C6 C7 1.387(11) . ?
C7 C8 1.383(11) . ?
C8 C9 1.344(10) . ?
C8 C17 1.559(10) . ?
C9 C10 1.402(10) . ?
C10 N2 1.283(9) . ?
C11 C12 1.374(8) . ?
C11 C13 1.410(8) 7_556 ?
C12 C13 1.397(9) . ?
C12 C14 1.530(8) . ?
C13 C11 1.410(8) 7_556 ?
C13 C15 1.490(9) . ?
C14 S1 1.831(6) . ?
C15 S2 1.781(7) . ?
C16 C3 1.527(9) 6_556 ?
C16 S1 1.841(6) . ?
C17 S2 1.782(8) 8_556 ?
N1 Ag1 2.218(7) . ?
N2 Ag1 2.305(6) . ?
S1 Ag1 2.484(3) . ?
S2 C17 1.782(8) 8_455 ?
S2 Ag1 2.555(2) . ?
