#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/25/7102525.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_7102525
loop_
_publ_author_name
'Dolomanov, Oleg V'
'Cordes, David B'
'Champness, Neil R'
'Blake, Alexander J'
'Hanton, Lyall R'
'Jameson, Geoffrey B'
'Schröder, Martin'
'Wilson, Claire'
_publ_section_title
;
 A design strategy for four-connected coordination frameworks.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              642
_journal_page_last               643
_journal_paper_doi               10.1039/b315243j
_journal_year                    2004
_chemical_formula_sum            'C27 H20 Ag Cl3 F6 N5 S Sb'
_chemical_formula_weight         896.51
_chemical_name_common
'2,3,4,5-tetra(4-pyridyl)thiophene silver hexafluoroantimonate'
_chemical_name_systematic
;
2,3,4,5-tetra(4-pyridyl)thiophene silver hexafluoroantimonate
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m 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                   22.975(5)
_cell_length_b                   22.975(5)
_cell_length_c                   34.298(7)
_cell_measurement_reflns_used    1646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      2.7
_cell_volume                     18104(11)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'OLEX (Dolomanov, 2001)'
_computing_publication_material  'enCIFer (CCDC, 2003); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.212
_diffrn_reflns_av_sigmaI/netI    0.160
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            43790
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       tablet
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.0665
_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)+(0.1195P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                1961
_reflns_number_total             6205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315243j.txt
_cod_data_source_block           Compound_3_(AGTHPY)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      I4(1)/amd
_cod_database_code               7102525
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
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
Ag Ag 0.33474(2) 0.08474(2) 0.6250 0.0534(3) Uani 1 2 d SU
N1 N 0.2326(2) 0.0877(3) 0.63622(17) 0.0642(17) Uani 1 1 d U
C2 C 0.2143(3) 0.1207(4) 0.6653(2) 0.081(3) Uani 1 1 d U
H2 H 0.2425 0.1436 0.6785 0.098 Uiso 1 1 calc R
C3 C 0.1585(3) 0.1245(4) 0.6779(2) 0.082(3) Uani 1 1 d U
H3 H 0.1486 0.1490 0.6992 0.098 Uiso 1 1 calc R
C4 C 0.1158(3) 0.0917(3) 0.6589(2) 0.0545(16) Uani 1 1 d U
C5 C 0.1347(3) 0.0559(3) 0.6289(2) 0.0636(19) Uani 1 1 d U
H5 H 0.1077 0.0319 0.6155 0.076 Uiso 1 1 calc R
C6 C 0.1927(3) 0.0551(3) 0.6187(2) 0.070(2) Uani 1 1 d U
H6 H 0.2048 0.0301 0.5982 0.084 Uiso 1 1 calc R
C7 C 0.0548(3) 0.0937(3) 0.67088(18) 0.0507(16) Uani 1 1 d U
S7 S 0.0000 0.08912(12) 0.63623(8) 0.0599(7) Uani 1 2 d SU
C8 C 0.0321(3) 0.0987(3) 0.70768(19) 0.0537(16) Uani 1 1 d U
C9 C 0.0658(3) 0.0989(3) 0.74514(18) 0.0477(15) Uani 1 1 d U
C10 C 0.0888(4) 0.0490(4) 0.7586(2) 0.096(3) Uani 1 1 d U
H10 H 0.0848 0.0140 0.7442 0.115 Uiso 1 1 calc R
C11 C 0.1177(4) 0.0492(4) 0.7931(2) 0.099(3) Uani 1 1 d U
H11 H 0.1338 0.0134 0.8018 0.119 Uiso 1 1 calc R
N12 N 0.1254(2) 0.0965(2) 0.81602(15) 0.0547(14) Uani 1 1 d U
C13 C 0.1036(3) 0.1451(3) 0.80152(19) 0.0601(18) Uani 1 1 d U
H13 H 0.1087 0.1801 0.8159 0.072 Uiso 1 1 calc R
C14 C 0.0738(3) 0.1478(3) 0.7668(2) 0.064(2) Uani 1 1 d U
H14 H 0.0589 0.1840 0.7578 0.077 Uiso 1 1 calc R
Sb1 Sb 0.2500 0.2500 0.7500 0.0622(3) Uani 1 4 d SU
F1 F 0.2500 0.3309(2) 0.7500 0.092(2) Uani 1 2 d SU
F2 F 0.2155(4) 0.2500 0.79849(18) 0.113(2) Uani 1 2 d SU
F3 F 0.3216(3) 0.2500 0.7750(2) 0.113(2) Uani 1 2 d SU
Sb2 Sb 0.0000 0.2500 0.8750 0.0657(4) Uani 1 8 d SU
F4 F 0.0822(2) 0.2500 0.87487(17) 0.0769(16) Uani 1 2 d SU
F5 F 0.0000 0.2500 0.9291(2) 0.074(2) Uani 1 4 d SU
Sb3 Sb 0.2500 0.58339(19) 0.7500 0.1313(18) Uani 0.25 2 d SPU
F6 F 0.1718(13) 0.5905(10) 0.7655(8) 0.107(7) Uani 0.19 1 d PU
F7 F 0.2699(10) 0.5192(11) 0.7778(6) 0.258(15) Uani 0.38 1 d PU
F8 F 0.2615(19) 0.637(2) 0.7819(12) 0.240(19) Uani 0.19 1 d PU
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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N12 Ag N12 135.9(3) 5_556 4_554
N12 Ag N1 104.7(2) 5_556 7_546
N12 Ag N1 104.7(2) 4_554 7_546
N12 Ag N1 104.7(2) 5_556 .
N12 Ag N1 104.7(2) 4_554 .
N1 Ag N1 94.8(3) 7_546 .
C2 N1 C6 116.5(6) . .
C2 N1 Ag 116.9(5) . .
C6 N1 Ag 126.2(5) . .
N1 C2 C3 125.4(7) . .
C2 C3 C4 118.6(7) . .
C5 C4 C3 116.5(6) . .
C5 C4 C7 121.8(6) . .
C3 C4 C7 121.6(6) . .
C6 C5 C4 119.9(6) . .
N1 C6 C5 123.0(7) . .
C8 C7 C4 128.8(6) . .
C8 C7 S7 111.0(5) . .
C4 C7 S7 120.1(5) . .
C7 S7 C7 93.1(4) . 22
C7 C8 C8 112.4(4) . 22
C7 C8 C9 126.3(6) . .
C8 C8 C9 121.1(3) 22 .
C10 C9 C14 117.6(6) . .
C10 C9 C8 119.7(6) . .
C14 C9 C8 122.7(6) . .
C9 C10 C11 119.4(7) . .
N12 C11 C10 124.8(7) . .
C13 N12 C11 114.3(6) . .
C13 N12 Ag 126.8(4) . 3_545
C11 N12 Ag 118.7(5) . 3_545
N12 C13 C14 123.6(6) . .
C9 C14 C13 120.2(7) . .
F2 Sb1 F2 180.000(1) . 25_556
F2 Sb1 F3 92.0(4) . 25_556
F2 Sb1 F3 88.0(4) 25_556 25_556
F2 Sb1 F3 88.0(4) . .
F2 Sb1 F3 92.0(4) 25_556 .
F3 Sb1 F3 180.0(4) 25_556 .
F2 Sb1 F1 90.000(2) . 25_556
F2 Sb1 F1 90.000(1) 25_556 25_556
F3 Sb1 F1 90.000(2) 25_556 25_556
F3 Sb1 F1 90.000(1) . 25_556
F2 Sb1 F1 90.000(1) . .
F2 Sb1 F1 90.000(2) 25_556 .
F3 Sb1 F1 90.000(1) 25_556 .
F3 Sb1 F1 90.000(2) . .
F1 Sb1 F1 180.000(1) 25_556 .
F5 Sb2 F5 180.000(3) 19_567 .
F5 Sb2 F4 90.13(18) 19_567 19_567
F5 Sb2 F4 89.87(18) . 19_567
F5 Sb2 F4 89.87(18) 19_567 10_454
F5 Sb2 F4 90.13(18) . 10_454
F4 Sb2 F4 90.000(4) 19_567 10_454
F5 Sb2 F4 89.87(18) 19_567 .
F5 Sb2 F4 90.13(18) . .
F4 Sb2 F4 90.000(2) 19_567 .
F4 Sb2 F4 179.7(4) 10_454 .
F5 Sb2 F4 90.13(18) 19_567 28_557
F5 Sb2 F4 89.87(18) . 28_557
F4 Sb2 F4 179.7(4) 19_567 28_557
F4 Sb2 F4 90.000(2) 10_454 28_557
F4 Sb2 F4 90.000(3) . 28_557
F8 Sb3 F8 84(4) . 5_556
F8 Sb3 F7 170.0(13) . 5_556
F8 Sb3 F7 103(2) 5_556 5_556
F8 Sb3 F7 103(2) . .
F8 Sb3 F7 170.0(13) 5_556 .
F7 Sb3 F7 71.3(19) 5_556 .
F8 Sb3 F6 88.3(14) . 5_556
F8 Sb3 F6 84.4(16) 5_556 5_556
F7 Sb3 F6 99.3(9) 5_556 5_556
F7 Sb3 F6 88.8(11) . 5_556
F8 Sb3 F6 84.4(16) . .
F8 Sb3 F6 88.3(14) 5_556 .
F7 Sb3 F6 88.8(11) 5_556 .
F7 Sb3 F6 99.3(9) . .
F6 Sb3 F6 170.0(14) 5_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N12 2.237(5) 5_556
Ag N12 2.237(5) 4_554
Ag N1 2.379(5) 7_546
Ag N1 2.379(5) .
N1 C2 1.321(9) .
N1 C6 1.326(8) .
C2 C3 1.355(9) .
C3 C4 1.398(9) .
C4 C5 1.387(9) .
C4 C7 1.461(9) .
C5 C6 1.379(9) .
C7 C8 1.371(8) .
C7 S7 1.735(7) .
S7 C7 1.735(7) 22
C8 C8 1.474(12) 22
C8 C9 1.500(8) .
C9 C10 1.343(10) .
C9 C14 1.359(8) .
C10 C11 1.357(10) .
C11 N12 1.354(9) .
N12 C13 1.321(8) .
N12 Ag 2.237(5) 3_545
C13 C14 1.375(8) .
Sb1 F2 1.842(7) .
Sb1 F2 1.842(7) 25_556
Sb1 F3 1.854(7) 25_556
Sb1 F3 1.854(7) .
Sb1 F1 1.859(5) 25_556
Sb1 F1 1.859(5) .
Sb2 F5 1.857(8) 19_567
Sb2 F5 1.857(8) .
Sb2 F4 1.888(5) 19_567
Sb2 F4 1.888(5) 10_454
Sb2 F4 1.888(5) .
Sb2 F4 1.888(5) 28_557
Sb3 F8 1.67(4) .
Sb3 F8 1.67(4) 5_556
Sb3 F7 1.815(18) 5_556
Sb3 F7 1.815(18) .
Sb3 F6 1.88(3) 5_556
Sb3 F6 1.88(3) .
