#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/35/4513543.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_4513543
loop_
_publ_author_name
'Andreychuk, Nicholas R.'
'Allard, Sheena R.'
'Parent, Shawna L. M.'
'Assoud, Abdeljalil'
'MacKinnon, Craig D.'
_publ_section_title
;
 Not Too Big and Not Too Small: “Goldilocks” Anion Size for
 Three-Dimensional Metal--Organic Frameworks Containing Oligothiophene
 Dinitrile Ligands (C4H2S)n(CN)2(n= 1, 2, 3) Bridging Silver(I) Cations
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4377
_journal_paper_doi               10.1021/acs.cgd.5b00698
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C29 H12 Ag F3 N4 O3.45 S7'
_chemical_formula_weight         860.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.7731(13)
_cell_length_b                   29.872(3)
_cell_length_c                   33.792(4)
_cell_measurement_temperature    200(2)
_cell_volume                     12894(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3163
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6842
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.630
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.475
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0674
_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)+(0.0351P)²+74.7946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                2343
_reflns_number_total             3163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00698_si_002.cif
_cod_data_source_block           (3)2_AgCF3SO3_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513539--4513545.cif.
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4513543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 1.1250 0.1250 0.1250 0.0374(3) Uani 1 4 d S . .
Ag2 Ag -0.1250 0.3750 -0.1250 0.0397(3) Uani 1 4 d S . .
S1 S 0.74993(11) 0.19766(5) 0.04497(5) 0.0357(4) Uani 1 1 d . . .
S2 S 0.49117(12) 0.29184(5) 0.03681(5) 0.0364(4) Uani 1 1 d . . .
S3 S 0.25420(12) 0.29208(5) -0.05581(4) 0.0345(4) Uani 1 1 d . . .
N1 N 0.9992(4) 0.17016(18) 0.09691(14) 0.0372(12) Uani 1 1 d . . .
N2 N -0.0028(4) 0.34037(17) -0.08632(14) 0.0351(12) Uani 1 1 d . . .
C1 C 0.9260(5) 0.1908(2) 0.09009(17) 0.0331(14) Uani 1 1 d . . .
C2 C 0.8355(5) 0.2160(2) 0.08080(16) 0.0335(14) Uani 1 1 d . . .
C3 C 0.8047(5) 0.2556(2) 0.09674(18) 0.0468(18) Uani 1 1 d . . .
H3A H 0.8419 0.2708 0.1171 0.056 Uiso 1 1 calc R . .
C4 C 0.7119(5) 0.2717(3) 0.07973(18) 0.0472(18) Uani 1 1 d . . .
H4A H 0.6794 0.2989 0.0874 0.057 Uiso 1 1 calc R . .
C5 C 0.6728(4) 0.2442(2) 0.05101(16) 0.0310(13) Uani 1 1 d . . .
C6 C 0.5812(4) 0.25019(19) 0.02631(16) 0.0276(13) Uani 1 1 d . . .
C7 C 0.5521(4) 0.2262(2) -0.00680(17) 0.0336(14) Uani 1 1 d . . .
H7A H 0.5906 0.2014 -0.0168 0.040 Uiso 1 1 calc R . .
C8 C 0.4588(4) 0.2423(2) -0.02434(17) 0.0335(14) Uani 1 1 d . . .
H8A H 0.4286 0.2298 -0.0475 0.040 Uiso 1 1 calc R . .
C9 C 0.4162(4) 0.2781(2) -0.00413(17) 0.0307(14) Uani 1 1 d . . .
C10 C 0.3196(4) 0.30226(19) -0.01211(16) 0.0281(13) Uani 1 1 d . . .
C11 C 0.2684(4) 0.3328(2) 0.01055(18) 0.0362(15) Uani 1 1 d . . .
H11A H 0.2940 0.3431 0.0353 0.043 Uiso 1 1 calc R . .
C12 C 0.1745(5) 0.3475(2) -0.00604(18) 0.0367(15) Uani 1 1 d . . .
H12A H 0.1282 0.3679 0.0064 0.044 Uiso 1 1 calc R . .
C13 C 0.1573(4) 0.3290(2) -0.04220(17) 0.0311(14) Uani 1 1 d . . .
C14 C 0.0681(4) 0.33512(19) -0.06669(16) 0.0284(13) Uani 1 1 d . . .
C15 C 0.221(2) 0.3475(14) 0.1278(13) 0.072(9) Uani 0.50 1 d P . 1
S15 S 0.1736(5) 0.3479(3) 0.1258(3) 0.0520(15) Uani 0.50 1 d P . 1
F1 F 0.2466(15) 0.3488(7) 0.1676(6) 0.124(8) Uani 0.50 1 d P A 1
O1 O 0.1890(12) 0.3498(9) 0.1674(5) 0.076(5) Uani 0.50 1 d P B 2
F2 F 0.2601(10) 0.3829(6) 0.1138(4) 0.087(4) Uani 0.50 1 d P C 1
O2 O 0.2022(14) 0.3861(5) 0.1022(4) 0.074(4) Uani 0.50 1 d P D 2
F3 F 0.2596(12) 0.3114(8) 0.1100(7) 0.099(6) Uani 0.50 1 d P E 1
O3 O 0.2028(14) 0.3058(8) 0.1091(8) 0.081(6) Uani 0.50 1 d P F 2
O4 O 0.3750 0.3750 0.2104(5) 0.091(9) Uani 0.47(3) 2 d SP . .
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 N1 131.3(2) 11_654 8_544
N1 Ag1 N1 91.5(2) 11_654 14_645
N1 Ag1 N1 108.3(3) 8_544 14_645
N1 Ag1 N1 108.3(3) 11_654 .
N1 Ag1 N1 91.5(2) 8_544 .
N1 Ag1 N1 131.3(2) 14_645 .
N2 Ag2 N2 110.2(2) 3_454 4_554
N2 Ag2 N2 93.8(2) 3_454 2_455
N2 Ag2 N2 126.1(3) 4_554 2_455
N2 Ag2 N2 126.1(3) 3_454 .
N2 Ag2 N2 93.8(2) 4_554 .
N2 Ag2 N2 110.2(2) 2_455 .
C5 S1 C2 91.3(3) . .
C6 S2 C9 91.9(3) . .
C13 S3 C10 90.4(3) . .
C1 N1 Ag1 165.8(5) . .
C14 N2 Ag2 160.7(5) . .
N1 C1 C2 178.7(7) . .
C3 C2 C1 127.7(6) . .
C3 C2 S1 111.9(5) . .
C1 C2 S1 120.5(5) . .
C2 C3 C4 112.4(6) . .
C5 C4 C3 113.2(6) . .
C4 C5 C6 129.1(6) . .
C4 C5 S1 111.2(4) . .
C6 C5 S1 119.6(4) . .
C7 C6 C5 128.4(5) . .
C7 C6 S2 111.2(4) . .
C5 C6 S2 120.5(4) . .
C6 C7 C8 112.9(5) . .
C9 C8 C7 112.8(5) . .
C8 C9 C10 128.8(5) . .
C8 C9 S2 111.1(4) . .
C10 C9 S2 120.0(5) . .
C11 C10 C9 129.6(5) . .
C11 C10 S3 111.6(4) . .
C9 C10 S3 118.9(4) . .
C10 C11 C12 113.5(6) . .
C13 C12 C11 111.9(6) . .
C12 C13 C14 127.0(5) . .
C12 C13 S3 112.6(4) . .
C14 C13 S3 120.3(5) . .
N2 C14 C13 179.4(7) . .
S15 C15 F2 109(5) . .
S15 C15 F3 110(6) . .
F2 C15 F3 112(3) . .
S15 C15 F1 110(6) . .
F2 C15 F1 104(3) . .
F3 C15 F1 112(3) . .
S15 C15 S15 3(4) . 11_454
F2 C15 S15 111(2) . 11_454
F3 C15 S15 110(3) . 11_454
F1 C15 S15 107(2) . 11_454
C15 S15 S15 176(6) . 11_454
C15 S15 F2 49(4) . .
S15 S15 F2 133.6(7) 11_454 .
C15 S15 F3 50(5) . .
S15 S15 F3 130.9(9) 11_454 .
F2 S15 F3 83.6(11) . .
C15 S15 F1 50(5) . .
S15 S15 F1 126.0(13) 11_454 .
F2 S15 F1 79.6(8) . .
F3 S15 F1 85.0(12) . .
C15 S15 C15 177(5) . 11_454
S15 S15 C15 1.3(18) 11_454 11_454
F2 S15 C15 133.5(17) . 11_454
F3 S15 C15 130.0(16) . 11_454
F1 S15 C15 127.2(12) . 11_454
C15 F1 S15 20.0(12) . .
C15 F2 S15 21.6(13) . .
C15 F3 S15 20.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.302(5) 11_654
Ag1 N1 2.302(5) 8_544
Ag1 N1 2.302(5) 14_645
Ag1 N1 2.303(5) .
Ag2 N2 2.284(5) 3_454
Ag2 N2 2.284(5) 4_554
Ag2 N2 2.284(5) 2_455
Ag2 N2 2.284(5) .
S1 C5 1.717(6) .
S1 C2 1.720(6) .
S2 C6 1.731(6) .
S2 C9 1.732(6) .
S3 C13 1.720(6) .
S3 C10 1.724(6) .
N1 C1 1.144(7) .
N2 C14 1.133(7) .
C1 C2 1.415(8) .
C2 C3 1.360(9) .
C3 C4 1.402(8) .
C4 C5 1.365(9) .
C5 C6 1.449(8) .
C6 C7 1.380(8) .
C7 C8 1.415(8) .
C8 C9 1.382(8) .
C9 C10 1.454(8) .
C10 C11 1.358(8) .
C11 C12 1.394(8) .
C12 C13 1.359(8) .
C13 C14 1.420(8) .
C15 S15 0.61(2) .
C15 F2 1.26(4) .
C15 F3 1.33(5) .
C15 F1 1.38(5) .
C15 S15 1.86(3) 11_454
S15 S15 1.243(13) 11_454
S15 F2 1.574(17) .
S15 F3 1.638(19) .
S15 F1 1.69(2) .
S15 C15 1.86(3) 11_454
