#------------------------------------------------------------------------------
#$Date: 2016-04-11 17:50:06 +0300 (Mon, 11 Apr 2016) $
#$Revision: 182014 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/02/4300267.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_4300267
loop_
_publ_author_name
'Oh, Moonhyun'
'Stern, Charlotte L.'
'Mirkin, Chad A.'
_publ_contact_author_address
;
 Department of Chemistry and the Center for Nanofabrication
 and Molecular Self-Assembly,
 Northwestern University,
 Evanston, Illinois 60208-3113, USA
;
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_fax         847-467-5123
_publ_contact_author_name        'Chad A. Mirkin'
_publ_contact_author_phone       847-467-7302
_publ_section_title
;
 Coordination Polymers from Silver(I) and Bifunctional Pyridyl Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2647
_journal_page_last               2653
_journal_paper_doi               10.1021/ic0482990
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C38 H32 Ag2 F6 N4 O8 S4'
_chemical_formula_weight         1130.66
_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                91.4810(10)
_cell_angle_beta                 94.7020(10)
_cell_angle_gamma                111.9030(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0500(6)
_cell_length_b                   10.7333(7)
_cell_length_c                   11.3373(7)
_cell_measurement_temperature    153(2)
_cell_volume                     1016.43(11)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9431
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.314
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0389
_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)+(0.0651P)²+1.7111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4250
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4300790
_cod_data_source_file            ic0482990si20041203_074918.cif
_cod_data_source_block           5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300267
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.60761(3) 0.84618(2) 0.79119(2) 0.02972(10) Uani 1 1 d . . .
S1 S 0.64265(12) 0.81397(11) 0.55179(9) 0.0443(2) Uani 1 1 d . . .
S2 S 0.92238(9) 0.22250(8) 0.73360(7) 0.02728(17) Uani 1 1 d . . .
F1 F 0.6967(3) 0.3164(3) 0.6861(2) 0.0580(7) Uani 1 1 d . . .
F2 F 0.8919(3) 0.3907(2) 0.5790(2) 0.0472(5) Uani 1 1 d . . .
F3 F 0.7211(3) 0.1885(3) 0.5456(2) 0.0571(7) Uani 1 1 d . . .
O1 O 0.3432(3) 0.6666(2) 0.9244(2) 0.0294(5) Uani 1 1 d . . .
O2 O 0.8054(4) 0.1037(3) 0.7747(2) 0.0443(6) Uani 1 1 d . . .
O3 O 0.9934(4) 0.3303(3) 0.8220(2) 0.0483(7) Uani 1 1 d . . .
O4 O 1.0292(3) 0.1965(3) 0.6584(2) 0.0441(6) Uani 1 1 d . . .
N1 N 0.7971(3) 0.7667(3) 0.7961(2) 0.0251(5) Uani 1 1 d . . .
N2 N 0.4162(3) 0.9161(3) 0.8207(2) 0.0254(5) Uani 1 1 d . . .
C1 C 0.5693(4) 0.6385(3) 0.5252(3) 0.0261(6) Uani 1 1 d . . .
C2 C 0.6456(4) 0.5750(3) 0.4573(3) 0.0297(6) Uani 1 1 d . . .
H2 H 0.7445 0.6258 0.4280 0.036 Uiso 1 1 calc R . .
C3 C 0.4243(4) 0.5627(3) 0.5669(3) 0.0279(6) Uani 1 1 d . . .
H3 H 0.3723 0.6063 0.6128 0.033 Uiso 1 1 calc R . .
C4 C 0.8432(5) 0.8477(4) 0.5979(3) 0.0373(8) Uani 1 1 d . . .
H4A H 0.8950 0.8301 0.5292 0.045 Uiso 1 1 calc R . .
H4B H 0.8962 0.9446 0.6225 0.045 Uiso 1 1 calc R . .
C5 C 0.8724(4) 0.7685(3) 0.6977(3) 0.0259(6) Uani 1 1 d . . .
C6 C 0.9745(4) 0.7004(3) 0.6891(3) 0.0343(7) Uani 1 1 d . . .
H6 H 1.0260 0.7029 0.6190 0.041 Uiso 1 1 calc R . .
C7 C 1.0017(4) 0.6286(4) 0.7827(4) 0.0400(8) Uani 1 1 d . . .
H7 H 1.0707 0.5807 0.7774 0.048 Uiso 1 1 calc R . .
C8 C 0.9266(4) 0.6282(3) 0.8834(4) 0.0384(8) Uani 1 1 d . . .
H8 H 0.9437 0.5808 0.9495 0.046 Uiso 1 1 calc R . .
C9 C 0.8262(4) 0.6979(3) 0.8868(3) 0.0309(7) Uani 1 1 d . . .
H9 H 0.7748 0.6973 0.9566 0.037 Uiso 1 1 calc R . .
C10 C 0.3856(4) 1.0001(3) 0.7447(3) 0.0297(6) Uani 1 1 d . . .
H10 H 0.4450 1.0228 0.6778 0.036 Uiso 1 1 calc R . .
C11 C 0.2727(4) 1.0544(3) 0.7597(3) 0.0321(7) Uani 1 1 d . . .
H11 H 0.2533 1.1123 0.7038 0.039 Uiso 1 1 calc R . .
C12 C 0.1875(4) 1.0230(3) 0.8581(3) 0.0319(7) Uani 1 1 d . . .
H12 H 0.1098 1.0604 0.8715 0.038 Uiso 1 1 calc R . .
C13 C 0.2171(4) 0.9364(3) 0.9367(3) 0.0267(6) Uani 1 1 d . . .
H13 H 0.1603 0.9139 1.0049 0.032 Uiso 1 1 calc R . .
C14 C 0.3305(3) 0.8832(3) 0.9146(3) 0.0235(5) Uani 1 1 d . . .
C15 C 0.3662(4) 0.7865(3) 0.9958(3) 0.0261(6) Uani 1 1 d . . .
H15A H 0.4778 0.8269 1.0331 0.031 Uiso 1 1 calc R . .
H15B H 0.2932 0.7649 1.0593 0.031 Uiso 1 1 calc R . .
C16 C 0.4223(3) 0.5859(3) 0.9668(3) 0.0216(5) Uani 1 1 d . . .
C17 C 0.4247(4) 0.4870(3) 0.8862(3) 0.0243(6) Uani 1 1 d . . .
H17 H 0.3728 0.4781 0.8083 0.029 Uiso 1 1 calc R . .
C18 C 0.5024(4) 0.4009(3) 0.9183(3) 0.0244(6) Uani 1 1 d . . .
H18 H 0.5043 0.3339 0.8627 0.029 Uiso 1 1 calc R . .
C19 C 0.8018(4) 0.2825(4) 0.6311(3) 0.0353(7) 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
_geom_angle_publ_flag
N2 Ag1 N1 169.30(10) . . ?
N2 Ag1 S1 113.01(7) . . ?
N1 Ag1 S1 77.33(7) . . ?
C4 S1 C1 100.88(17) . . ?
C4 S1 Ag1 85.79(12) . . ?
C1 S1 Ag1 103.27(11) . . ?
O3 S2 O4 116.32(19) . . ?
O3 S2 O2 114.29(18) . . ?
O4 S2 O2 114.32(17) . . ?
O3 S2 C19 104.19(17) . . ?
O4 S2 C19 102.53(16) . . ?
O2 S2 C19 102.75(18) . . ?
C16 O1 C15 117.0(2) . . ?
C9 N1 C5 117.9(3) . . ?
C9 N1 Ag1 122.4(2) . . ?
C5 N1 Ag1 118.9(2) . . ?
C14 N2 C10 118.3(3) . . ?
C14 N2 Ag1 122.7(2) . . ?
C10 N2 Ag1 119.0(2) . . ?
C3 C1 C2 119.6(3) . . ?
C3 C1 S1 118.0(2) . . ?
C2 C1 S1 122.2(2) . . ?
C3 C2 C1 119.3(3) 2_666 . ?
C3 C2 H2 120.4 2_666 . ?
C1 C2 H2 120.4 . . ?
C2 C3 C1 121.1(3) 2_666 . ?
C2 C3 H3 119.5 2_666 . ?
C1 C3 H3 119.5 . . ?
C5 C4 S1 115.5(2) . . ?
C5 C4 H4A 108.4 . . ?
S1 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
S1 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
N1 C5 C6 121.4(3) . . ?
N1 C5 C4 118.0(3) . . ?
C6 C5 C4 120.6(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 123.4(3) . . ?
N1 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
N2 C10 C11 122.9(3) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N2 C14 C13 121.9(3) . . ?
N2 C14 C15 116.5(3) . . ?
C13 C14 C15 121.7(3) . . ?
O1 C15 C14 107.2(2) . . ?
O1 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O1 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O1 C16 C17 115.5(3) . . ?
O1 C16 C18 124.5(3) . 2_667 ?
C17 C16 C18 120.0(3) . 2_667 ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C16 119.4(3) . 2_667 ?
C17 C18 H18 120.3 . . ?
C16 C18 H18 120.3 2_667 . ?
F2 C19 F1 107.1(3) . . ?
F2 C19 F3 107.4(3) . . ?
F1 C19 F3 108.0(3) . . ?
F2 C19 S2 111.6(3) . . ?
F1 C19 S2 111.5(2) . . ?
F3 C19 S2 111.0(3) . . ?
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
Ag1 N2 2.174(3) . ?
Ag1 N1 2.180(3) . ?
Ag1 S1 2.7858(10) . ?
S1 C4 1.745(4) . ?
S1 C1 1.756(3) . ?
S2 O3 1.427(3) . ?
S2 O4 1.437(3) . ?
S2 O2 1.439(3) . ?
S2 C19 1.819(4) . ?
F1 C19 1.331(4) . ?
F2 C19 1.330(4) . ?
F3 C19 1.332(4) . ?
O1 C16 1.386(3) . ?
O1 C15 1.440(4) . ?
N1 C9 1.346(4) . ?
N1 C5 1.350(4) . ?
N2 C14 1.345(4) . ?
N2 C10 1.349(4) . ?
C1 C3 1.391(4) . ?
C1 C2 1.394(4) . ?
C2 C3 1.384(5) 2_666 ?
C2 H2 0.9500 . ?
C3 C2 1.384(5) 2_666 ?
C3 H3 0.9500 . ?
C4 C5 1.497(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.383(4) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.510(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.390(4) . ?
C16 C18 1.398(4) 2_667 ?
C17 C18 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C16 1.398(4) 2_667 ?
C18 H18 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ag1 S1 C4 151.83(14) . . . . ?
N1 Ag1 S1 C4 -31.06(14) . . . . ?
N2 Ag1 S1 C1 -107.97(14) . . . . ?
N1 Ag1 S1 C1 69.14(13) . . . . ?
N2 Ag1 N1 C9 11.2(6) . . . . ?
S1 Ag1 N1 C9 -154.3(3) . . . . ?
N2 Ag1 N1 C5 -178.9(4) . . . . ?
S1 Ag1 N1 C5 15.6(2) . . . . ?
N1 Ag1 N2 C14 -15.3(6) . . . . ?
S1 Ag1 N2 C14 149.3(2) . . . . ?
N1 Ag1 N2 C10 162.0(4) . . . . ?
S1 Ag1 N2 C10 -33.4(2) . . . . ?
C4 S1 C1 C3 135.3(3) . . . . ?
Ag1 S1 C1 C3 47.1(3) . . . . ?
C4 S1 C1 C2 -49.3(3) . . . . ?
Ag1 S1 C1 C2 -137.5(3) . . . . ?
C3 C1 C2 C3 -0.3(5) . . . 2_666 ?
S1 C1 C2 C3 -175.7(2) . . . 2_666 ?
C2 C1 C3 C2 0.3(5) . . . 2_666 ?
S1 C1 C3 C2 175.9(3) . . . 2_666 ?
C1 S1 C4 C5 -53.4(3) . . . . ?
Ag1 S1 C4 C5 49.3(2) . . . . ?
C9 N1 C5 C6 0.9(4) . . . . ?
Ag1 N1 C5 C6 -169.4(2) . . . . ?
C9 N1 C5 C4 -178.5(3) . . . . ?
Ag1 N1 C5 C4 11.2(4) . . . . ?
S1 C4 C5 N1 -51.2(4) . . . . ?
S1 C4 C5 C6 129.4(3) . . . . ?
N1 C5 C6 C7 -0.1(5) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C5 N1 C9 C8 -0.9(5) . . . . ?
Ag1 N1 C9 C8 169.1(2) . . . . ?
C7 C8 C9 N1 0.1(5) . . . . ?
C14 N2 C10 C11 0.7(5) . . . . ?
Ag1 N2 C10 C11 -176.7(3) . . . . ?
N2 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C10 N2 C14 C13 -2.1(4) . . . . ?
Ag1 N2 C14 C13 175.2(2) . . . . ?
C10 N2 C14 C15 178.7(3) . . . . ?
Ag1 N2 C14 C15 -4.0(4) . . . . ?
C12 C13 C14 N2 1.9(5) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C16 O1 C15 C14 157.0(2) . . . . ?
N2 C14 C15 O1 -56.8(3) . . . . ?
C13 C14 C15 O1 124.0(3) . . . . ?
C15 O1 C16 C17 -167.4(3) . . . . ?
C15 O1 C16 C18 12.2(4) . . . 2_667 ?
O1 C16 C17 C18 179.2(3) . . . . ?
C18 C16 C17 C18 -0.4(5) 2_667 . . . ?
C16 C17 C18 C16 0.4(5) . . . 2_667 ?
O3 S2 C19 F2 63.3(3) . . . . ?
O4 S2 C19 F2 -58.4(3) . . . . ?
O2 S2 C19 F2 -177.2(2) . . . . ?
O3 S2 C19 F1 -56.4(3) . . . . ?
O4 S2 C19 F1 -178.1(3) . . . . ?
O2 S2 C19 F1 63.1(3) . . . . ?
O3 S2 C19 F3 -177.0(3) . . . . ?
O4 S2 C19 F3 61.4(3) . . . . ?
O2 S2 C19 F3 -57.5(3) . . . . ?
