#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/25/7102527.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_7102527
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 H21 Ag Cl2 F6 N5 P S'
_chemical_formula_weight         771.29
_chemical_name_common
'2,3,4,5-tetra(4-pyridyl)thiophene silver hexafluorophosphate'
_chemical_name_systematic
;
2,3,4,5-tetra(4-pyridyl)thiophene silver hexafluorophosphate
;
_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                   22.963(5)
_cell_length_b                   22.963(5)
_cell_length_c                   34.546(14)
_cell_measurement_reflns_used    6915
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.36
_cell_volume                     18216(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'OLEX (Oleg V.Dolomanov, 2001)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1340
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            110345
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0723
_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)+(0.1100P)²+51.4700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                3942
_reflns_number_total             4980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315243j.txt
_cod_data_source_block           Compound_5_(sdcpap)
_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               7102527
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 0.333978(13) 0.083978(13) 0.6250 0.0431(2) Uani 1 2 d S
N1 N 0.23307(16) 0.08930(18) 0.63810(14) 0.0565(10) Uani 1 1 d .
C2 C 0.2155(2) 0.1227(3) 0.66703(17) 0.0700(16) Uani 1 1 d .
H2 H 0.2433 0.1448 0.6800 0.084 Uiso 1 1 calc R
C3 C 0.1588(2) 0.1267(3) 0.67894(17) 0.0652(15) Uani 1 1 d .
H3 H 0.1491 0.1510 0.6995 0.078 Uiso 1 1 calc R
C4 C 0.11565(18) 0.0943(2) 0.66027(14) 0.0470(10) Uani 1 1 d .
C5 C 0.1343(2) 0.0603(2) 0.62941(16) 0.0610(13) Uani 1 1 d .
H5 H 0.1078 0.0385 0.6152 0.073 Uiso 1 1 calc R
C6 C 0.1926(2) 0.0593(3) 0.62018(17) 0.0613(14) Uani 1 1 d .
H6 H 0.2042 0.0356 0.5997 0.074 Uiso 1 1 calc R
C7 C 0.05417(17) 0.09645(19) 0.67219(14) 0.0462(10) Uani 1 1 d .
S7 S 0.0000 0.09255(8) 0.63801(5) 0.0500(4) Uani 1 2 d S
C8 C 0.03119(17) 0.10155(18) 0.70862(13) 0.0436(9) Uani 1 1 d .
C9 C 0.06515(17) 0.10040(19) 0.74531(13) 0.0434(9) Uani 1 1 d .
C10 C 0.0880(3) 0.0501(2) 0.75954(19) 0.0795(18) Uani 1 1 d .
H10 H 0.0846 0.0160 0.7452 0.095 Uiso 1 1 calc R
C11 C 0.1156(3) 0.0487(2) 0.79415(18) 0.0822(19) Uani 1 1 d .
H11 H 0.1300 0.0131 0.8027 0.099 Uiso 1 1 calc R
N12 N 0.12341(16) 0.09535(16) 0.81701(11) 0.0479(9) Uani 1 1 d .
C13 C 0.1021(2) 0.1454(2) 0.80312(16) 0.0564(12) Uani 1 1 d .
H13 H 0.1071 0.1791 0.8177 0.068 Uiso 1 1 calc R
C14 C 0.0733(2) 0.1495(2) 0.76832(17) 0.0616(13) Uani 1 1 d .
H14 H 0.0590 0.1853 0.7601 0.074 Uiso 1 1 calc R
P1 P 0.2500 0.2500 0.7500 0.0545(6) Uani 1 4 d S
F1 F 0.2500 0.1819(2) 0.7500 0.146(3) Uani 1 2 d S
F2 F 0.2163(5) 0.2500 0.7890(3) 0.162(4) Uani 1 2 d S
F3 F 0.3014(4) 0.2500 0.7790(3) 0.173(5) Uani 1 2 d S
P2 P 0.0000 0.2500 0.8750 0.0652(10) Uani 1 8 d S
F4 F 0.0694(2) 0.2500 0.87491(15) 0.0833(15) Uani 1 2 d S
F5 F 0.0000 0.2500 0.9215(2) 0.0778(19) Uani 1 4 d S
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
N12 Ag N12 134.0(2) 5_556 4_554
N12 Ag N1 105.21(15) 5_556 7_546
N12 Ag N1 104.50(15) 4_554 7_546
N12 Ag N1 104.50(15) 5_556 .
N12 Ag N1 105.21(15) 4_554 .
N1 Ag N1 97.9(2) 7_546 .
C6 N1 C2 116.4(4) . .
C6 N1 Ag 125.2(3) . .
C2 N1 Ag 118.3(3) . .
N1 C2 C3 123.8(5) . .
C2 C3 C4 120.0(5) . .
C5 C4 C3 115.7(4) . .
C5 C4 C7 122.0(4) . .
C3 C4 C7 122.3(4) . .
C6 C5 C4 119.1(5) . .
N1 C6 C5 124.8(5) . .
C8 C7 C4 129.0(4) . .
C8 C7 S7 110.9(3) . .
C4 C7 S7 120.1(4) . .
C7 S7 C7 92.8(3) 22 .
C7 C8 C8 112.7(2) . 22
C7 C8 C9 125.4(4) . .
C8 C8 C9 121.6(2) 22 .
C10 C9 C14 115.4(4) . .
C10 C9 C8 121.6(4) . .
C14 C9 C8 122.8(4) . .
C11 C10 C9 121.3(5) . .
N12 C11 C10 124.3(5) . .
C13 N12 C11 115.2(4) . .
C13 N12 Ag 125.4(3) . 3_545
C11 N12 Ag 119.4(3) . 3_545
N12 C13 C14 123.2(4) . .
C13 C14 C9 120.6(4) . .
F3 P1 F3 180.000(2) . 25_556
F3 P1 F2 100.4(6) . 25_556
F3 P1 F2 79.6(6) 25_556 25_556
F3 P1 F2 79.6(6) . .
F3 P1 F2 100.4(6) 25_556 .
F2 P1 F2 180.000(3) 25_556 .
F3 P1 F1 90.000(1) . .
F3 P1 F1 90.000(2) 25_556 .
F2 P1 F1 90.000(1) 25_556 .
F2 P1 F1 90.000(2) . .
F3 P1 F1 90.000(2) . 25_556
F3 P1 F1 90.000(1) 25_556 25_556
F2 P1 F1 90.000(2) 25_556 25_556
F2 P1 F1 90.000(2) . 25_556
F1 P1 F1 180.000(1) . 25_556
F4 P2 F4 90.000(2) 19_567 .
F4 P2 F4 179.8(4) 19_567 28_557
F4 P2 F4 90.000(3) . 28_557
F4 P2 F4 90.000(4) 19_567 10_454
F4 P2 F4 179.8(4) . 10_454
F4 P2 F4 90.000(2) 28_557 10_454
F4 P2 F5 90.11(18) 19_567 19_567
F4 P2 F5 89.89(18) . 19_567
F4 P2 F5 90.11(18) 28_557 19_567
F4 P2 F5 89.89(18) 10_454 19_567
F4 P2 F5 89.89(18) 19_567 .
F4 P2 F5 90.11(18) . .
F4 P2 F5 89.89(18) 28_557 .
F4 P2 F5 90.11(18) 10_454 .
F5 P2 F5 180.000(4) 19_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N12 2.245(4) 5_556
Ag N12 2.245(4) 4_554
Ag N1 2.364(4) 7_546
Ag N1 2.364(4) .
N1 C6 1.312(6) .
N1 C2 1.323(7) .
C2 C3 1.367(6) .
C3 C4 1.398(7) .
C4 C5 1.389(7) .
C4 C7 1.471(6) .
C5 C6 1.376(7) .
C7 C8 1.370(6) .
C7 S7 1.717(4) .
S7 C7 1.717(4) 22
C8 C8 1.432(8) 22
C8 C9 1.488(6) .
C9 C10 1.361(7) .
C9 C14 1.392(6) .
C10 C11 1.353(8) .
C11 N12 1.343(6) .
N12 C13 1.339(6) .
N12 Ag 2.245(4) 3_545
C13 C14 1.376(7) .
P1 F3 1.547(6) .
P1 F3 1.547(6) 25_556
P1 F2 1.553(8) 25_556
P1 F2 1.553(8) .
P1 F1 1.564(5) .
P1 F1 1.564(5) 25_556
P2 F4 1.594(5) 19_567
P2 F4 1.594(5) .
P2 F4 1.594(5) 28_557
P2 F4 1.594(5) 10_454
P2 F5 1.605(8) 19_567
P2 F5 1.605(8) .
