#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342993.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_4342993
loop_
_publ_author_name
'Lee, Eunji'
'Park, Ki-Min'
'Ikeda, Mari'
'Kuwahara, Shunsuke'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 Coordination Networks of a Ditopic Macrocycle Exhibiting Anion-Controlled
 Dimensional Changes and Crystal-to-Crystal Anion Exchange.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5372
_journal_page_last               5383
_journal_paper_doi               10.1021/acs.inorgchem.5b00422
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C23 H23 Ag2 F6 N O6 S2'
_chemical_formula_sum            'C23 H23 Ag2 F6 N O6 S2'
_chemical_formula_weight         803.28
_chemical_name_systematic
; 
 ? 
;
_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                107.5140(10)
_cell_angle_beta                 101.7770(10)
_cell_angle_gamma                97.0910(10)
_cell_formula_units_Z            2
_cell_length_a                   9.51350(10)
_cell_length_b                   11.5738(2)
_cell_length_c                   13.9234(2)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.62
_cell_volume                     1402.88(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26022
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+0.6119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                5864
_reflns_number_total             6750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00422_si_002.cif
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4342991--4342995.cif.
;
_cod_original_cell_volume        1402.88(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342993
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
Ag1 Ag 0.954075(15) 0.725098(14) 0.807973(12) 0.01872(4) Uani 1 1 d .
Ag2 Ag 0.983302(15) 0.828468(14) 0.528209(11) 0.01753(4) Uani 1 1 d .
N1 N 1.15202(17) 0.83433(16) 0.94747(13) 0.0187(3) Uani 1 1 d .
O1 O 0.98386(14) 0.96540(13) 0.86214(11) 0.0205(3) Uani 1 1 d .
O2 O 1.12260(14) 0.58029(12) 0.85603(10) 0.0175(3) Uani 1 1 d .
S1 S 0.84941(5) 0.77101(4) 0.64745(4) 0.01610(10) Uani 1 1 d .
S2 S 0.95943(5) 0.24622(5) 0.64236(4) 0.01663(10) Uani 1 1 d .
C1 C 1.3577(2) 0.8173(2) 1.07005(16) 0.0253(5) Uani 1 1 d .
H1A H 1.4086 0.7673 1.1019 0.030 Uiso 1 1 calc R
C2 C 1.4145(2) 0.9421(2) 1.09695(17) 0.0265(5) Uani 1 1 d .
H2A H 1.5048 0.9790 1.1480 0.032 Uiso 1 1 calc R
C3 C 1.3388(2) 1.0121(2) 1.04885(16) 0.0245(5) Uani 1 1 d .
H3A H 1.3754 1.0980 1.0668 0.029 Uiso 1 1 calc R
C4 C 1.2078(2) 0.95501(19) 0.97361(16) 0.0201(4) Uani 1 1 d .
C5 C 1.1276(2) 1.0306(2) 0.91758(17) 0.0241(5) Uani 1 1 d .
H5A H 1.1234 1.1099 0.9688 0.029 Uiso 1 1 calc R
H5B H 1.1816 1.0492 0.8686 0.029 Uiso 1 1 calc R
C6 C 0.9160(2) 1.01059(19) 0.78310(15) 0.0209(4) Uani 1 1 d .
H6A H 0.9870 1.0298 0.7444 0.025 Uiso 1 1 calc R
H6B H 0.8817 1.0871 0.8149 0.025 Uiso 1 1 calc R
C7 C 0.7873(2) 0.91110(19) 0.70981(15) 0.0198(4) Uani 1 1 d .
H7A H 0.7358 0.9416 0.6559 0.024 Uiso 1 1 calc R
H7B H 0.7173 0.8920 0.7493 0.024 Uiso 1 1 calc R
C8 C 0.6719(2) 0.66793(19) 0.57830(16) 0.0195(4) Uani 1 1 d .
H8A H 0.6104 0.6680 0.6278 0.023 Uiso 1 1 calc R
H8B H 0.6208 0.6981 0.5240 0.023 Uiso 1 1 calc R
C9 C 0.69215(19) 0.53845(18) 0.52856(16) 0.0174(4) Uani 1 1 d .
C10 C 0.6785(2) 0.4903(2) 0.42221(16) 0.0199(4) Uani 1 1 d .
H10A H 0.6585 0.5404 0.3801 0.024 Uiso 1 1 calc R
C11 C 0.6936(2) 0.3698(2) 0.37681(16) 0.0227(4) Uani 1 1 d .
H11A H 0.6845 0.3379 0.3040 0.027 Uiso 1 1 calc R
C12 C 0.7220(2) 0.2956(2) 0.43732(16) 0.0206(4) Uani 1 1 d .
H12A H 0.7317 0.2130 0.4057 0.025 Uiso 1 1 calc R
C13 C 0.7365(2) 0.34186(18) 0.54475(15) 0.0174(4) Uani 1 1 d .
C14 C 0.72124(19) 0.46303(18) 0.58933(15) 0.0169(4) Uani 1 1 d .
H14A H 0.7307 0.4951 0.6622 0.020 Uiso 1 1 calc R
C15 C 0.7677(2) 0.26269(19) 0.61176(16) 0.0190(4) Uani 1 1 d .
H15A H 0.7049 0.1795 0.5756 0.023 Uiso 1 1 calc R
H15B H 0.7404 0.2991 0.6778 0.023 Uiso 1 1 calc R
C16 C 1.0554(2) 0.40507(18) 0.70591(15) 0.0183(4) Uani 1 1 d .
H16A H 1.1575 0.4116 0.6995 0.022 Uiso 1 1 calc R
H16B H 1.0078 0.4577 0.6703 0.022 Uiso 1 1 calc R
C17 C 1.0566(2) 0.45235(18) 0.81977(15) 0.0191(4) Uani 1 1 d .
H17A H 0.9557 0.4413 0.8284 0.023 Uiso 1 1 calc R
H17B H 1.1143 0.4077 0.8588 0.023 Uiso 1 1 calc R
C18 C 1.1548(2) 0.63355(19) 0.96681(15) 0.0216(4) Uani 1 1 d .
H18A H 1.2217 0.5896 1.0001 0.026 Uiso 1 1 calc R
H18B H 1.0636 0.6271 0.9903 0.026 Uiso 1 1 calc R
C19 C 1.2259(2) 0.76692(19) 0.99611(15) 0.0203(4) Uani 1 1 d .
O3 O 0.80298(15) 0.60181(15) 0.86701(12) 0.0297(4) Uani 1 1 d .
O4 O 0.63819(17) 0.70620(14) 0.81285(12) 0.0294(4) Uani 1 1 d .
F1 F 0.61022(16) 0.59587(14) 0.99632(10) 0.0431(4) Uani 1 1 d .
F2 F 0.56404(16) 0.44005(13) 0.85769(12) 0.0429(4) Uani 1 1 d .
F3 F 0.43499(14) 0.57864(17) 0.86618(14) 0.0553(5) Uani 1 1 d .
C20 C 0.6807(2) 0.63119(19) 0.85252(15) 0.0194(4) Uani 1 1 d .
C21 C 0.5700(2) 0.5616(2) 0.89256(17) 0.0226(4) Uani 1 1 d .
O5 O 0.80110(15) 0.96305(14) 0.49019(11) 0.0241(3) Uani 1 1 d .
O6 O 0.82031(15) 1.01691(13) 0.35021(11) 0.0232(3) Uani 1 1 d .
F4 F 0.51490(14) 0.88247(16) 0.31574(12) 0.0491(4) Uani 1 1 d .
F5 F 0.65868(16) 0.79723(13) 0.22944(11) 0.0435(4) Uani 1 1 d .
F6 F 0.6274(2) 0.75100(15) 0.36190(13) 0.0696(6) Uani 1 1 d .
C22 C 0.7684(2) 0.95198(18) 0.39630(16) 0.0186(4) Uani 1 1 d .
C23 C 0.6426(2) 0.8442(2) 0.32541(18) 0.0302(5) 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
N1 Ag1 O3 107.02(6) . .
N1 Ag1 S1 130.16(4) . .
O3 Ag1 S1 119.03(4) . .
N1 Ag1 O2 68.80(5) . .
O3 Ag1 O2 78.09(5) . .
S1 Ag1 O2 136.16(3) . .
O6 Ag2 S2 110.34(4) 2_776 2_766
O6 Ag2 S1 100.52(4) 2_776 .
S2 Ag2 S1 144.812(17) 2_766 .
O6 Ag2 O5 99.83(5) 2_776 .
S2 Ag2 O5 100.33(3) 2_766 .
S1 Ag2 O5 90.35(4) . .
C4 N1 C19 118.58(17) . .
C4 N1 Ag1 124.54(13) . .
C19 N1 Ag1 116.30(13) . .
C5 O1 C6 114.23(15) . .
C17 O2 C18 112.21(15) . .
C17 O2 Ag1 115.56(11) . .
C18 O2 Ag1 98.35(11) . .
C7 S1 C8 99.59(9) . .
C7 S1 Ag2 104.23(7) . .
C8 S1 Ag2 112.63(7) . .
C7 S1 Ag1 97.66(7) . .
C8 S1 Ag1 109.86(7) . .
Ag2 S1 Ag1 127.413(19) . .
C16 S2 C15 102.27(9) . .
C16 S2 Ag2 107.35(6) . 2_766
C15 S2 Ag2 104.92(7) . 2_766
C19 C1 C2 118.8(2) . .
C3 C2 C1 119.3(2) . .
C2 C3 C4 119.0(2) . .
N1 C4 C3 122.0(2) . .
N1 C4 C5 118.91(18) . .
C3 C4 C5 119.04(19) . .
O1 C5 C4 110.55(16) . .
O1 C6 C7 107.96(16) . .
C6 C7 S1 110.63(14) . .
C9 C8 S1 110.42(13) . .
C10 C9 C14 118.85(19) . .
C10 C9 C8 121.16(18) . .
C14 C9 C8 119.96(18) . .
C11 C10 C9 120.65(19) . .
C12 C11 C10 120.18(19) . .
C11 C12 C13 120.4(2) . .
C14 C13 C12 118.86(18) . .
C14 C13 C15 120.05(18) . .
C12 C13 C15 121.09(18) . .
C13 C14 C9 121.09(18) . .
C13 C15 S2 114.02(13) . .
C17 C16 S2 112.26(13) . .
O2 C17 C16 105.62(15) . .
O2 C18 C19 107.56(16) . .
N1 C19 C1 122.3(2) . .
N1 C19 C18 116.11(17) . .
C1 C19 C18 121.55(19) . .
C20 O3 Ag1 106.81(13) . .
O4 C20 O3 129.84(19) . .
O4 C20 C21 117.11(18) . .
O3 C20 C21 113.04(18) . .
F3 C21 F2 106.76(19) . .
F3 C21 F1 107.38(18) . .
F2 C21 F1 105.89(17) . .
F3 C21 C20 114.22(17) . .
F2 C21 C20 111.55(17) . .
F1 C21 C20 110.60(17) . .
C22 O5 Ag2 111.47(12) . .
C22 O6 Ag2 108.49(12) . 2_776
O5 C22 O6 129.67(19) . .
O5 C22 C23 116.19(18) . .
O6 C22 C23 114.12(17) . .
F6 C23 F5 106.8(2) . .
F6 C23 F4 106.8(2) . .
F5 C23 F4 106.54(18) . .
F6 C23 C22 113.06(17) . .
F5 C23 C22 112.93(18) . .
F4 C23 C22 110.31(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.3148(16) .
Ag1 O3 2.3366(15) .
Ag1 S1 2.4912(5) .
Ag1 O2 2.5938(13) .
Ag2 O6 2.3704(14) 2_776
Ag2 S2 2.4684(5) 2_766
Ag2 S1 2.4779(5) .
Ag2 O5 2.5494(14) .
N1 C4 1.340(3) .
N1 C19 1.349(3) .
O1 C5 1.414(2) .
O1 C6 1.429(2) .
O2 C17 1.426(2) .
O2 C18 1.429(2) .
S1 C7 1.825(2) .
S1 C8 1.830(2) .
S2 C16 1.809(2) .
S2 C15 1.8340(19) .
S2 Ag2 2.4684(5) 2_766
C1 C19 1.380(3) .
C1 C2 1.385(3) .
C2 C3 1.378(3) .
C3 C4 1.391(3) .
C4 C5 1.512(3) .
C6 C7 1.517(3) .
C8 C9 1.505(3) .
C9 C10 1.388(3) .
C9 C14 1.401(3) .
C10 C11 1.387(3) .
C11 C12 1.385(3) .
C12 C13 1.400(3) .
C13 C14 1.391(3) .
C13 C15 1.506(3) .
C16 C17 1.510(3) .
C18 C19 1.502(3) .
O3 C20 1.246(2) .
O4 C20 1.227(2) .
F1 C21 1.335(2) .
F2 C21 1.333(3) .
F3 C21 1.318(2) .
C20 C21 1.539(3) .
O5 C22 1.243(2) .
O6 C22 1.244(2) .
O6 Ag2 2.3705(14) 2_776
F4 C23 1.339(3) .
F5 C23 1.331(3) .
F6 C23 1.328(3) .
C22 C23 1.540(3) .
