#------------------------------------------------------------------------------
#$Date: 2016-04-11 17:50:06 +0300 (Mon, 11 Apr 2016) $
#$Revision: 182014 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300786.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_4300786
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 O10 S2'
_chemical_formula_weight         1098.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.203(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4595(11)
_cell_length_b                   8.8258(8)
_cell_length_c                   19.7469(19)
_cell_measurement_temperature    153(2)
_cell_volume                     1994.1(3)
_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 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18035
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+1.5865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                3961
_reflns_number_total             4850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482990si20041203_074918.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.769785(17) 0.61011(2) 1.015201(10) 0.02754(8) Uani 1 1 d . . .
N1 N 0.68636(18) 0.4024(2) 1.04929(11) 0.0234(4) Uani 1 1 d . . .
N2 N 0.18709(19) 0.3507(2) 0.49300(11) 0.0242(4) Uani 1 1 d . . .
O1 O 0.48522(15) 0.3042(2) 0.91026(9) 0.0289(4) Uani 1 1 d . . .
O2 O 0.31803(17) 0.4641(2) 0.65173(10) 0.0318(4) Uani 1 1 d . . .
C1 C 0.7124(2) 0.3530(3) 1.11299(14) 0.0278(6) Uani 1 1 d . . .
H1 H 0.7674 0.4088 1.1408 0.033 Uiso 1 1 calc R . .
C2 C 0.6629(2) 0.2251(3) 1.13960(15) 0.0331(6) Uani 1 1 d . . .
H2 H 0.6836 0.1937 1.1847 0.040 Uiso 1 1 calc R . .
C3 C 0.5829(3) 0.1436(3) 1.09968(16) 0.0340(6) Uani 1 1 d . . .
H3 H 0.5478 0.0550 1.1168 0.041 Uiso 1 1 calc R . .
C4 C 0.5542(2) 0.1931(3) 1.03394(15) 0.0312(6) Uani 1 1 d . . .
H4 H 0.4986 0.1395 1.0057 0.037 Uiso 1 1 calc R . .
C5 C 0.6081(2) 0.3220(3) 1.01036(13) 0.0235(5) Uani 1 1 d . . .
C6 C 0.5844(2) 0.3811(3) 0.93968(13) 0.0253(5) Uani 1 1 d . . .
H6A H 0.5692 0.4915 0.9409 0.030 Uiso 1 1 calc R . .
H6B H 0.6529 0.3633 0.9124 0.030 Uiso 1 1 calc R . .
C7 C 0.4476(2) 0.3475(3) 0.84559(13) 0.0250(5) Uani 1 1 d . . .
C8 C 0.3510(2) 0.2697(3) 0.81745(14) 0.0272(5) Uani 1 1 d . . .
H8 H 0.3159 0.1923 0.8428 0.033 Uiso 1 1 calc R . .
C9 C 0.3057(2) 0.3040(3) 0.75283(14) 0.0283(6) Uani 1 1 d . . .
H9 H 0.2403 0.2496 0.7337 0.034 Uiso 1 1 calc R . .
C10 C 0.3564(2) 0.4183(3) 0.71602(14) 0.0274(5) Uani 1 1 d . . .
C11 C 0.4515(2) 0.4972(3) 0.74452(14) 0.0293(6) Uani 1 1 d . . .
H11 H 0.4850 0.5767 0.7197 0.035 Uiso 1 1 calc R . .
C12 C 0.4987(2) 0.4615(3) 0.80898(13) 0.0277(6) Uani 1 1 d . . .
H12 H 0.5651 0.5146 0.8277 0.033 Uiso 1 1 calc R . .
C13 C 0.2492(3) 0.3593(3) 0.61239(14) 0.0322(6) Uani 1 1 d . . .
H13A H 0.1836 0.3228 0.6386 0.039 Uiso 1 1 calc R . .
H13B H 0.2974 0.2709 0.6007 0.039 Uiso 1 1 calc R . .
C14 C 0.2028(2) 0.4374(3) 0.54875(13) 0.0247(5) Uani 1 1 d . . .
C15 C 0.1697(2) 0.5886(3) 0.54948(15) 0.0287(6) Uani 1 1 d . . .
H15 H 0.1816 0.6470 0.5897 0.034 Uiso 1 1 calc R . .
C16 C 0.1192(2) 0.6533(3) 0.49141(15) 0.0299(6) Uani 1 1 d . . .
H16 H 0.0963 0.7567 0.4910 0.036 Uiso 1 1 calc R . .
C17 C 0.1027(2) 0.5647(3) 0.43368(14) 0.0286(6) Uani 1 1 d . . .
H17 H 0.0685 0.6063 0.3929 0.034 Uiso 1 1 calc R . .
C18 C 0.1368(2) 0.4152(3) 0.43673(13) 0.0259(5) Uani 1 1 d . . .
H18 H 0.1243 0.3544 0.3973 0.031 Uiso 1 1 calc R . .
S2 S 0.95245(5) 0.50054(7) 0.87229(3) 0.02448(14) Uani 1 1 d . . .
F1 F 0.9058(2) 0.2632(2) 0.79552(11) 0.0619(6) Uani 1 1 d . . .
F2 F 0.8503(2) 0.4746(3) 0.75083(11) 0.0735(7) Uani 1 1 d . . .
F3 F 1.0305(2) 0.4160(3) 0.75659(13) 0.0738(7) Uani 1 1 d . . .
O3 O 0.98092(19) 0.6535(2) 0.85547(11) 0.0366(5) Uani 1 1 d . . .
O4 O 1.0449(2) 0.4147(3) 0.90533(14) 0.0541(7) Uani 1 1 d . . .
O5 O 0.83962(19) 0.4824(3) 0.89990(11) 0.0453(6) Uani 1 1 d . . .
C19 C 0.9330(3) 0.4077(3) 0.78961(16) 0.0378(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 159.88(8) 2_656 . ?
N2 Ag1 O4 86.89(8) 2_656 3_767 ?
N1 Ag1 O4 95.77(8) . 3_767 ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Ag1 118.62(18) . . ?
C5 N1 Ag1 123.51(17) . . ?
C14 N2 C18 117.8(2) . . ?
C14 N2 Ag1 126.33(18) . 2_646 ?
C18 N2 Ag1 115.87(17) . 2_646 ?
C7 O1 C6 116.6(2) . . ?
C10 O2 C13 116.9(2) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 122.4(2) . . ?
O1 C6 C5 108.3(2) . . ?
O1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O1 C7 C12 124.4(2) . . ?
O1 C7 C8 115.7(2) . . ?
C12 C7 C8 120.0(2) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
O2 C10 C11 115.5(2) . . ?
O2 C10 C9 124.9(2) . . ?
C11 C10 C9 119.6(3) . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.1(2) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O2 C13 C14 108.6(2) . . ?
O2 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O2 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C15 122.1(2) . . ?
N2 C14 C13 116.6(2) . . ?
C15 C14 C13 121.1(2) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N2 C18 C17 123.2(3) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O4 S2 O3 115.63(14) . . ?
O4 S2 O5 115.24(17) . . ?
O3 S2 O5 114.45(13) . . ?
O4 S2 C19 102.72(15) . . ?
O3 S2 C19 103.48(14) . . ?
O5 S2 C19 102.75(14) . . ?
S2 O4 Ag1 152.47(15) . 3_767 ?
F1 C19 F2 108.5(3) . . ?
F1 C19 F3 107.9(3) . . ?
F2 C19 F3 106.6(3) . . ?
F1 C19 S2 111.8(2) . . ?
F2 C19 S2 111.3(2) . . ?
F3 C19 S2 110.5(2) . . ?
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 2.188(2) 2_656 ?
Ag1 N1 2.191(2) . ?
Ag1 O4 2.578(2) 3_767 ?
N1 C1 1.349(3) . ?
N1 C5 1.350(3) . ?
N2 C14 1.345(3) . ?
N2 C18 1.349(3) . ?
N2 Ag1 2.188(2) 2_646 ?
O1 C7 1.379(3) . ?
O1 C6 1.420(3) . ?
O2 C10 1.381(3) . ?
O2 C13 1.418(3) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.501(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.388(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(4) . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.504(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.387(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
S2 O4 1.430(2) . ?
S2 O3 1.432(2) . ?
S2 O5 1.440(2) . ?
S2 C19 1.829(3) . ?
F1 C19 1.319(3) . ?
F2 C19 1.324(4) . ?
F3 C19 1.327(4) . ?
O4 Ag1 2.578(2) 3_767 ?
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 N1 C1 -69.3(3) 2_656 . . . ?
O4 Ag1 N1 C1 27.42(19) 3_767 . . . ?
N2 Ag1 N1 C5 109.3(3) 2_656 . . . ?
O4 Ag1 N1 C5 -153.96(19) 3_767 . . . ?
C5 N1 C1 C2 0.1(4) . . . . ?
Ag1 N1 C1 C2 178.8(2) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C1 N1 C5 C4 0.4(4) . . . . ?
Ag1 N1 C5 C4 -178.18(19) . . . . ?
C1 N1 C5 C6 -179.0(2) . . . . ?
Ag1 N1 C5 C6 2.4(3) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C3 C4 C5 C6 178.5(2) . . . . ?
C7 O1 C6 C5 177.9(2) . . . . ?
N1 C5 C6 O1 -168.6(2) . . . . ?
C4 C5 C6 O1 11.9(3) . . . . ?
C6 O1 C7 C12 -1.3(4) . . . . ?
C6 O1 C7 C8 179.4(2) . . . . ?
O1 C7 C8 C9 179.9(2) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C13 O2 C10 C11 159.8(2) . . . . ?
C13 O2 C10 C9 -21.4(4) . . . . ?
C8 C9 C10 O2 -179.0(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
O2 C10 C11 C12 -179.8(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
O1 C7 C12 C11 -178.8(2) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
C10 C11 C12 C7 -1.5(4) . . . . ?
C10 O2 C13 C14 172.3(2) . . . . ?
C18 N2 C14 C15 -0.4(4) . . . . ?
Ag1 N2 C14 C15 -178.22(19) 2_646 . . . ?
C18 N2 C14 C13 174.8(2) . . . . ?
Ag1 N2 C14 C13 -3.1(3) 2_646 . . . ?
O2 C13 C14 N2 148.4(2) . . . . ?
O2 C13 C14 C15 -36.4(4) . . . . ?
N2 C14 C15 C16 -0.2(4) . . . . ?
C13 C14 C15 C16 -175.1(3) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C14 N2 C18 C17 0.9(4) . . . . ?
Ag1 N2 C18 C17 179.0(2) 2_646 . . . ?
C16 C17 C18 N2 -0.9(4) . . . . ?
O3 S2 O4 Ag1 32.2(4) . . . 3_767 ?
O5 S2 O4 Ag1 -105.0(4) . . . 3_767 ?
C19 S2 O4 Ag1 144.1(4) . . . 3_767 ?
O4 S2 C19 F1 59.4(3) . . . . ?
O3 S2 C19 F1 -180.0(2) . . . . ?
O5 S2 C19 F1 -60.6(3) . . . . ?
O4 S2 C19 F2 -179.1(2) . . . . ?
O3 S2 C19 F2 -58.4(3) . . . . ?
O5 S2 C19 F2 61.0(3) . . . . ?
O4 S2 C19 F3 -60.8(3) . . . . ?
O3 S2 C19 F3 59.9(3) . . . . ?
O5 S2 C19 F3 179.3(2) . . . . ?
