#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117673.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_7117673
loop_
_publ_author_name
'Hui Xue'
'Feilong Jiang'
'Qihui Chen'
'Daqiang Yuan'
'Jiandong Pang'
'Guangxun Lv'
'Xiuyan Wan'
'Linfeng Liang'
'Maochun Hong'
_publ_section_title
;
 Conformation driven in situ interlock: from discrete metallocycles to
 infinite polycatenanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              13706
_journal_paper_doi               10.1039/C5cc04854K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C19 H19 Ag F3 N2 O3 S3'
_chemical_formula_weight         584.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-18 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.688(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.7546(4)
_cell_length_b                   9.6388(2)
_cell_length_c                   18.5295(3)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3020
_cell_measurement_theta_min      4.7680
_cell_volume                     4233.84(13)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        73.43
_diffrn_reflns_theta_max         73.43
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    10.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0280
_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)+(0.0356P)²+5.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                3616
_reflns_number_total             4145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04854k2.cif
_cod_data_source_block           f:\1\exp810~1\olex2_~1\exp_8106
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7117673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.449019(8) 0.47131(2) 0.440113(11) 0.02344(8) Uani 1 1 d . . .
S3 S 0.42202(3) 0.81977(7) 0.40945(3) 0.01667(14) Uani 1 1 d . . .
S1 S 0.22961(3) 0.39906(7) 0.64530(4) 0.02170(15) Uani 1 1 d . . .
S2 S 0.35458(3) 0.59814(8) 0.79898(4) 0.02254(15) Uani 1 1 d . . .
N1 N 0.37756(10) 0.4553(3) 0.50349(13) 0.0208(5) Uani 1 1 d . . .
N2 N 0.48328(10) 0.5450(3) 0.62916(13) 0.0207(5) Uani 1 1 d . . .
F2 F 0.49976(9) 1.0052(2) 0.39300(18) 0.0616(8) Uani 1 1 d . . .
O3 O 0.46028(9) 0.7535(2) 0.46246(12) 0.0280(5) Uani 1 1 d . . .
F1 F 0.41578(9) 1.0720(2) 0.35788(15) 0.0521(7) Uani 1 1 d . . .
O2 O 0.36455(8) 0.8300(2) 0.42899(11) 0.0255(4) Uani 1 1 d . . .
O1 O 0.42813(10) 0.7760(3) 0.33615(12) 0.0343(5) Uani 1 1 d . . .
C11 C 0.35718(12) 0.5652(3) 0.53851(15) 0.0202(6) Uani 1 1 d . . .
H10 H 0.3750 0.6525 0.5334 0.024 Uiso 1 1 calc R . .
C6 C 0.21445(12) 0.5149(3) 0.77734(14) 0.0170(5) Uani 1 1 d . . .
F3 F 0.44064(11) 1.0602(3) 0.47142(17) 0.0674(9) Uani 1 1 d . . .
C8 C 0.31589(12) 0.4339(3) 0.80030(16) 0.0217(6) Uani 1 1 d . . .
H7 H 0.3135 0.3922 0.7514 0.026 Uiso 1 1 calc R . .
H8 H 0.3362 0.3682 0.8338 0.026 Uiso 1 1 calc R . .
C17 C 0.45978(12) 0.4333(3) 0.65842(16) 0.0222(6) Uani 1 1 d . . .
H15 H 0.4709 0.3441 0.6427 0.027 Uiso 1 1 calc R . .
C5 C 0.25723(11) 0.4589(3) 0.82441(15) 0.0182(5) Uani 1 1 d . . .
C10 C 0.31183(12) 0.5578(3) 0.58134(14) 0.0190(5) Uani 1 1 d . . .
H9 H 0.2987 0.6388 0.6042 0.023 Uiso 1 1 calc R . .
C3 C 0.19136(13) 0.4408(3) 0.91823(15) 0.0261(6) Uani 1 1 d . . .
H2 H 0.1836 0.4153 0.9661 0.031 Uiso 1 1 calc R . .
C1 C 0.16064(12) 0.5335(3) 0.80202(16) 0.0228(6) Uani 1 1 d . . .
H4 H 0.1315 0.5720 0.7706 0.027 Uiso 1 1 calc R . .
C16 C 0.46625(13) 0.6701(3) 0.65222(17) 0.0261(6) Uani 1 1 d . . .
H14 H 0.4818 0.7507 0.6318 0.031 Uiso 1 1 calc R . .
C9 C 0.28543(11) 0.4305(3) 0.59076(14) 0.0171(5) Uani 1 1 d . . .
C12 C 0.35080(12) 0.3327(3) 0.51123(16) 0.0239(6) Uani 1 1 d . . .
H11 H 0.3636 0.2543 0.4859 0.029 Uiso 1 1 calc R . .
C18 C 0.42063(12) 0.4405(3) 0.70968(15) 0.0216(6) Uani 1 1 d . . .
H16 H 0.4053 0.3582 0.7287 0.026 Uiso 1 1 calc R . .
C13 C 0.30604(12) 0.3163(3) 0.55394(15) 0.0223(6) Uani 1 1 d . . .
H12 H 0.2891 0.2276 0.5585 0.027 Uiso 1 1 calc R . .
C15 C 0.42759(13) 0.6874(3) 0.70366(17) 0.0255(6) Uani 1 1 d . . .
H13 H 0.4173 0.7776 0.7186 0.031 Uiso 1 1 calc R . .
C2 C 0.14924(13) 0.4964(3) 0.87220(17) 0.0269(7) Uani 1 1 d . . .
H3 H 0.1125 0.5093 0.8884 0.032 Uiso 1 1 calc R . .
C14 C 0.40379(11) 0.5701(3) 0.73344(15) 0.0191(5) Uani 1 1 d . . .
C4 C 0.24489(13) 0.4222(3) 0.89453(15) 0.0231(6) Uani 1 1 d . . .
H1 H 0.2737 0.3838 0.9265 0.028 Uiso 1 1 calc R . .
C7 C 0.22543(12) 0.5558(3) 0.70095(15) 0.0199(5) Uani 1 1 d . . .
H6 H 0.2613 0.6081 0.7007 0.024 Uiso 1 1 calc R . .
H5 H 0.1946 0.6163 0.6808 0.024 Uiso 1 1 calc R . .
C19 C 0.44589(14) 0.9983(3) 0.4085(2) 0.0363(8) 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 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N2 Ag1 N1 170.82(10) 5_666 .
N2 Ag1 Ag1 82.21(7) 5_666 5_666
N1 Ag1 Ag1 102.87(6) . 5_666
O2 S3 O1 114.39(13) . .
O2 S3 O3 115.17(13) . .
O1 S3 O3 114.54(14) . .
O2 S3 C19 103.89(15) . .
O1 S3 C19 102.62(18) . .
O3 S3 C19 104.08(15) . .
C9 S1 C7 104.65(14) . .
C14 S2 C8 103.45(14) . .
C11 N1 C12 116.7(2) . .
C11 N1 Ag1 122.1(2) . .
C12 N1 Ag1 121.2(2) . .
C17 N2 C16 116.6(2) . .
C17 N2 Ag1 122.3(2) . 5_666
C16 N2 Ag1 120.72(19) . 5_666
N1 C11 C10 123.6(3) . .
C1 C6 C5 119.2(3) . .
C1 C6 C7 119.4(3) . .
C5 C6 C7 121.4(2) . .
C5 C8 S2 109.8(2) . .
N2 C17 C18 123.8(3) . .
C4 C5 C6 119.3(3) . .
C4 C5 C8 119.2(3) . .
C6 C5 C8 121.5(3) . .
C11 C10 C9 119.4(3) . .
C2 C3 C4 119.9(3) . .
C2 C1 C6 120.7(3) . .
N2 C16 C15 123.7(3) . .
C10 C9 C13 117.2(2) . .
C10 C9 S1 126.2(2) . .
C13 C9 S1 116.6(2) . .
N1 C12 C13 123.2(3) . .
C17 C18 C14 119.0(3) . .
C12 C13 C9 119.8(3) . .
C16 C15 C14 118.8(3) . .
C3 C2 C1 120.0(3) . .
C18 C14 C15 118.1(3) . .
C18 C14 S2 125.0(2) . .
C15 C14 S2 117.0(2) . .
C3 C4 C5 121.0(3) . .
C6 C7 S1 109.34(19) . .
F3 C19 F2 108.3(3) . .
F3 C19 F1 107.5(3) . .
F2 C19 F1 107.4(3) . .
F3 C19 S3 111.8(3) . .
F2 C19 S3 110.8(2) . .
F1 C19 S3 110.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.127(2) 5_666
Ag1 N1 2.131(2) .
Ag1 Ag1 3.2259(4) 5_666
S3 O2 1.438(2) .
S3 O1 1.438(2) .
S3 O3 1.444(2) .
S3 C19 1.813(3) .
S1 C9 1.745(3) .
S1 C7 1.835(3) .
S2 C14 1.760(3) .
S2 C8 1.832(3) .
N1 C11 1.348(4) .
N1 C12 1.353(4) .
N2 C17 1.343(4) .
N2 C16 1.349(4) .
N2 Ag1 2.127(2) 5_666
F2 C19 1.331(4) .
F1 C19 1.345(4) .
C11 C10 1.380(4) .
C6 C1 1.397(4) .
C6 C5 1.404(4) .
C6 C7 1.508(4) .
F3 C19 1.323(5) .
C8 C5 1.510(4) .
C17 C18 1.373(4) .
C5 C4 1.396(4) .
C10 C9 1.394(4) .
C3 C2 1.381(5) .
C3 C4 1.383(4) .
C1 C2 1.392(4) .
C16 C15 1.375(4) .
C9 C13 1.400(4) .
C12 C13 1.375(4) .
C18 C14 1.392(4) .
C15 C14 1.393(4) .
