#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342992.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_4342992
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         'C19 H23 Ag F6 N O2 P S2'
_chemical_formula_sum            'C19 H23 Ag F6 N O2 P S2'
_chemical_formula_weight         614.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.1490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2267(2)
_cell_length_b                   17.0130(3)
_cell_length_c                   12.2564(2)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.25
_cell_volume                     2224.51(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40426
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_correction_T_min  0.8271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0383
_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)+(0.0438P)²+5.5026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4661
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00422_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ag1 Ag 0.73753(2) 0.085806(13) 0.48138(2) 0.03198(9) Uani 1 1 d .
N1 N 0.7473(2) 0.22012(14) 0.4653(2) 0.0233(5) Uani 1 1 d .
O1 O 0.96077(19) 0.12989(13) 0.47560(18) 0.0273(4) Uani 1 1 d .
O2 O 0.6078(2) 0.18051(14) 0.6216(2) 0.0428(6) Uani 1 1 d .
S1 S 0.88737(7) 0.05954(5) 0.68405(7) 0.02787(16) Uani 1 1 d .
S2 S 0.35999(7) 0.01826(4) 0.65569(8) 0.03009(18) Uani 1 1 d .
C1 C 0.6647(5) 0.3473(3) 0.4786(3) 0.0620(15) Uani 1 1 d .
H1A H 0.6012 0.3790 0.4924 0.074 Uiso 1 1 calc R
C2 C 0.7607(6) 0.3811(2) 0.4489(4) 0.0696(17) Uani 1 1 d .
H2A H 0.7642 0.4366 0.4415 0.084 Uiso 1 1 calc R
C3 C 0.8516(4) 0.3344(2) 0.4298(3) 0.0490(11) Uani 1 1 d .
H3A H 0.9204 0.3572 0.4117 0.059 Uiso 1 1 calc R
C4 C 0.8419(3) 0.25346(17) 0.4373(2) 0.0267(6) Uani 1 1 d .
C5 C 0.9346(3) 0.1997(2) 0.4083(3) 0.0354(7) Uani 1 1 d .
H5A H 0.9013 0.1850 0.3262 0.042 Uiso 1 1 calc R
H5B H 1.0139 0.2287 0.4193 0.042 Uiso 1 1 calc R
C6 C 1.0397(3) 0.14292(19) 0.5905(3) 0.0283(6) Uani 1 1 d .
H6A H 1.0085 0.1882 0.6245 0.034 Uiso 1 1 calc R
H6B H 1.1262 0.1546 0.5910 0.034 Uiso 1 1 calc R
C7 C 1.0383(3) 0.06942(19) 0.6589(3) 0.0274(6) Uani 1 1 d .
H7A H 1.1060 0.0721 0.7334 0.033 Uiso 1 1 calc R
H7B H 1.0535 0.0229 0.6165 0.033 Uiso 1 1 calc R
C8 C 0.9021(3) -0.0425(2) 0.7303(3) 0.0395(8) Uani 1 1 d .
H8A H 0.9339 -0.0737 0.6770 0.047 Uiso 1 1 calc R
H8B H 0.9649 -0.0460 0.8075 0.047 Uiso 1 1 calc R
C9 C 0.7814(3) -0.07812(18) 0.7347(3) 0.0268(6) Uani 1 1 d .
C10 C 0.7654(3) -0.15949(19) 0.7215(3) 0.0331(7) Uani 1 1 d .
H10A H 0.8282 -0.1903 0.7050 0.040 Uiso 1 1 calc R
C11 C 0.6591(3) -0.1955(2) 0.7320(3) 0.0373(8) Uani 1 1 d .
H11A H 0.6509 -0.2511 0.7258 0.045 Uiso 1 1 calc R
C12 C 0.5648(3) -0.15111(19) 0.7513(3) 0.0333(7) Uani 1 1 d .
H12A H 0.4911 -0.1761 0.7564 0.040 Uiso 1 1 calc R
C13 C 0.5771(3) -0.07001(18) 0.7634(2) 0.0254(6) Uani 1 1 d .
C14 C 0.6872(3) -0.03447(18) 0.7578(2) 0.0242(6) Uani 1 1 d .
H14A H 0.6980 0.0206 0.7700 0.029 Uiso 1 1 calc R
C15 C 0.4760(3) -0.0219(2) 0.7851(3) 0.0332(7) Uani 1 1 d .
H15A H 0.5152 0.0224 0.8361 0.040 Uiso 1 1 calc R
H15B H 0.4315 -0.0547 0.8267 0.040 Uiso 1 1 calc R
C16 C 0.4576(3) 0.07315(17) 0.5905(3) 0.0285(6) Uani 1 1 d .
H16A H 0.5257 0.0388 0.5826 0.034 Uiso 1 1 calc R
H16B H 0.4069 0.0903 0.5127 0.034 Uiso 1 1 calc R
C17 C 0.5152(4) 0.14594(19) 0.6633(3) 0.0388(8) Uani 1 1 d .
H17A H 0.4486 0.1848 0.6598 0.047 Uiso 1 1 calc R
H17B H 0.5536 0.1302 0.7445 0.047 Uiso 1 1 calc R
C18 C 0.5600(4) 0.2243(4) 0.5240(4) 0.081(2) Uani 1 1 d .
H18A H 0.5007 0.2635 0.5370 0.097 Uiso 1 1 calc R
H18B H 0.5127 0.1894 0.4607 0.097 Uiso 1 1 calc R
C19 C 0.6609(4) 0.2667(2) 0.4883(3) 0.0402(9) Uani 1 1 d .
P1 P 0.76140(8) 0.13248(5) 0.06026(7) 0.02995(18) Uani 1 1 d .
F1 F 0.6788(3) 0.18141(15) 0.1189(3) 0.0783(10) Uani 1 1 d .
F2 F 0.8436(3) 0.0809(2) 0.0033(3) 0.0745(9) Uani 1 1 d .
F3 F 0.8874(3) 0.17638(17) 0.1305(2) 0.0695(8) Uani 1 1 d .
F4 F 0.7345(3) 0.1919(2) -0.0420(3) 0.0866(11) Uani 1 1 d .
F5 F 0.6423(2) 0.08119(18) -0.0046(2) 0.0693(8) Uani 1 1 d .
F6 F 0.78919(19) 0.07131(13) 0.1652(2) 0.0445(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'
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'
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 S2 133.01(6) . 3_656
N1 Ag1 S1 102.79(6) . .
S2 Ag1 S1 123.73(3) 3_656 .
C4 N1 C19 118.9(3) . .
C4 N1 Ag1 120.4(2) . .
C19 N1 Ag1 120.7(2) . .
C5 O1 C6 113.2(2) . .
C18 O2 C17 114.1(3) . .
C8 S1 C7 98.13(15) . .
C8 S1 Ag1 115.86(14) . .
C7 S1 Ag1 100.60(10) . .
C16 S2 C15 102.07(14) . .
C16 S2 Ag1 105.87(11) . 3_656
C15 S2 Ag1 111.57(11) . 3_656
C2 C1 C19 119.3(4) . .
C1 C2 C3 119.5(4) . .
C2 C3 C4 119.1(4) . .
N1 C4 C3 121.5(3) . .
N1 C4 C5 117.6(3) . .
C3 C4 C5 120.8(3) . .
O1 C5 C4 113.7(2) . .
O1 C6 C7 108.0(2) . .
C6 C7 S1 110.0(2) . .
C9 C8 S1 113.6(2) . .
C14 C9 C10 118.2(3) . .
C14 C9 C8 123.0(3) . .
C10 C9 C8 118.7(3) . .
C11 C10 C9 120.7(3) . .
C12 C11 C10 120.2(3) . .
C11 C12 C13 120.4(3) . .
C12 C13 C14 118.9(3) . .
C12 C13 C15 120.6(3) . .
C14 C13 C15 120.4(3) . .
C9 C14 C13 121.3(3) . .
C13 C15 S2 115.1(2) . .
C17 C16 S2 111.2(2) . .
O2 C17 C16 110.2(3) . .
O2 C18 C19 112.7(3) . .
N1 C19 C1 121.6(4) . .
N1 C19 C18 115.5(4) . .
C1 C19 C18 122.9(4) . .
F4 P1 F1 91.69(17) . .
F4 P1 F2 89.90(18) . .
F1 P1 F2 178.23(17) . .
F4 P1 F5 91.84(18) . .
F1 P1 F5 89.73(18) . .
F2 P1 F5 89.45(18) . .
F4 P1 F3 92.70(17) . .
F1 P1 F3 93.16(19) . .
F2 P1 F3 87.53(17) . .
F5 P1 F3 174.53(17) . .
F4 P1 F6 179.89(19) . .
F1 P1 F6 88.42(14) . .
F2 P1 F6 89.99(15) . .
F5 P1 F6 88.16(14) . .
F3 P1 F6 87.29(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.299(2) .
Ag1 S2 2.4515(8) 3_656
Ag1 S1 2.5684(8) .
N1 C4 1.340(4) .
N1 C19 1.348(4) .
O1 C5 1.423(4) .
O1 C6 1.428(4) .
O2 C18 1.369(5) .
O2 C17 1.421(4) .
S1 C8 1.818(3) .
S1 C7 1.821(3) .
S2 C16 1.805(3) .
S2 C15 1.842(4) .
S2 Ag1 2.4515(8) 3_656
C1 C2 1.368(8) .
C1 C19 1.377(6) .
C2 C3 1.369(7) .
C3 C4 1.387(4) .
C4 C5 1.509(5) .
C6 C7 1.509(4) .
C8 C9 1.501(4) .
C9 C14 1.392(4) .
C9 C10 1.399(4) .
C10 C11 1.383(5) .
C11 C12 1.380(5) .
C12 C13 1.390(4) .
C13 C14 1.397(4) .
C13 C15 1.489(4) .
C16 C17 1.545(4) .
C18 C19 1.517(6) .
P1 F4 1.565(3) .
P1 F1 1.576(2) .
P1 F2 1.585(3) .
P1 F5 1.587(2) .
P1 F3 1.594(2) .
P1 F6 1.608(2) .
