#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503065.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_4503065
loop_
_publ_author_name
'Jin, Chuan-Ming'
'Wu, Ling-Yan'
'Lu, Huang'
'Xu, Yan'
_publ_section_title
;
 Two Distinct Supramolecular Motifs from Bis(2-methylimidazo-1-yl)
 Methane: An Infinite [n]Catenane and A Discrete M6 Metal-Organic
 Framework
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              215
_journal_paper_doi               10.1021/cg070143y
_journal_volume                  8
_journal_year                    2008
_chemical_compound_source        'Chemical synthesis'
_chemical_formula_moiety         'C10 H12 Ag F3 N4 O3 S'
_chemical_formula_sum            'C10 H12 Ag F3 N4 O3 S'
_chemical_formula_weight         433.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.66
_cell_angle_beta                 116.66
_cell_angle_gamma                116.66
_cell_formula_units_Z            6
_cell_length_a                   17.6984(14)
_cell_length_b                   17.6984(14)
_cell_length_c                   17.6984(14)
_cell_measurement_reflns_used    13979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.22
_cell_volume                     2572.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13979
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_correction_T_min  0.7754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1362P)²+1.4281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                2576
_reflns_number_total             3363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070143y-file003.cif
_cod_data_source_block           jcm3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2571.9(4)
_cod_original_sg_symbol_H-M      'R-3   '
_cod_database_code               4503065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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 0.89780(2) 0.449495(17) 0.367673(19) 0.07537(12) Uani 1 1 d . . .
S1 S 1.02683(7) 0.42562(8) 0.27558(8) 0.0887(4) Uani 1 1 d D A .
N1 N 0.4666(2) -0.0662(2) 0.1794(2) 0.0705(11) Uani 1 1 d . . .
N2 N 0.53433(19) -0.0159(2) 0.35101(19) 0.0705(10) Uani 1 1 d . . .
N3 N 0.74175(19) 0.23947(17) 0.24961(18) 0.0647(9) Uani 1 1 d . . .
N4 N 0.5599(2) 0.04459(18) 0.14801(18) 0.0663(9) Uani 1 1 d . . .
C1 C 0.4765(3) -0.1406(3) 0.1704(3) 0.0793(14) Uani 1 1 d . . .
H1A H 0.4581 -0.2016 0.1036 0.095 Uiso 1 1 calc R . .
C2 C 0.5170(3) -0.1107(3) 0.2738(2) 0.0729(13) Uani 1 1 d . . .
H2A H 0.5314 -0.1482 0.2912 0.087 Uiso 1 1 calc R . .
C3 C 0.5032(2) 0.0093(3) 0.2929(2) 0.0709(12) Uani 1 1 d . . .
C4 C 0.5029(3) 0.1038(3) 0.3390(3) 0.0982(16) Uani 1 1 d . . .
H4A H 0.5317 0.1450 0.4200 0.147 Uiso 1 1 calc R . .
H4B H 0.4069 0.0463 0.2594 0.147 Uiso 1 1 calc R . .
H4C H 0.5701 0.1806 0.3670 0.147 Uiso 1 1 calc R . .
C5 C 0.7352(3) 0.1487(2) 0.1992(2) 0.0702(11) Uani 1 1 d . . .
H5A H 0.7985 0.1674 0.2072 0.084 Uiso 1 1 calc R . .
C6 C 0.6234(3) 0.0276(2) 0.1357(2) 0.0693(12) Uani 1 1 d . . .
H6A H 0.5951 -0.0516 0.0923 0.083 Uiso 1 1 calc R . .
C7 C 0.6340(2) 0.1738(2) 0.2172(2) 0.0643(10) Uani 1 1 d . . .
C8 C 0.4338(3) -0.0629(3) 0.0924(3) 0.0833(16) Uani 1 1 d . . .
H8A H 0.3906 -0.0423 0.0863 0.100 Uiso 1 1 calc R . .
H8B H 0.3623 -0.1583 -0.0053 0.100 Uiso 1 1 calc R . .
C9 C 0.5973(3) 0.2311(3) 0.2481(3) 0.0931(15) Uani 1 1 d . . .
H9A H 0.6657 0.3251 0.2983 0.140 Uiso 1 1 calc R . .
H9B H 0.6013 0.2398 0.3077 0.140 Uiso 1 1 calc R . .
H9C H 0.5009 0.1659 0.1582 0.140 Uiso 1 1 calc R . .
O3 O 1.0530(3) 0.4434(3) 0.3730(3) 0.1354(15) Uani 1 1 d . . .
O2 O 1.1300(3) 0.5448(3) 0.3293(3) 0.192(2) Uani 1 1 d . . .
O1 O 0.8928(3) 0.3542(4) 0.1681(4) 0.169(2) Uani 1 1 d . . .
C10 C 1.0068(3) 0.3229(3) 0.1905(3) 0.314(6) Uani 1 1 d DU . .
F1 F 1.0299(4) 0.2922(6) 0.1231(4) 0.188(4) Uiso 0.50 1 d PD A 1
F2 F 0.8779(4) 0.1715(5) 0.0921(5) 0.155(3) Uiso 0.50 1 d PD A 1
F3 F 1.0919(5) 0.3192(4) 0.2667(5) 0.206(4) Uiso 0.50 1 d PD A 1
F1A F 0.9471(4) 0.2474(4) 0.0500(3) 0.161(3) Uiso 0.50 1 d PD A 2
F2A F 0.9547(8) 0.2001(5) 0.1403(6) 0.307(9) Uiso 0.50 1 d PD A 2
F3A F 1.1376(4) 0.3806(6) 0.2516(6) 0.205(4) Uiso 0.50 1 d PD A 2
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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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
N3 Ag1 N2 167.08(13) . 6_666
N3 Ag1 Ag1 85.53(7) . 4_766
N2 Ag1 Ag1 102.56(7) 6_666 4_766
O2 S1 O1 108.8(4) . .
O2 S1 O3 118.9(2) . .
O1 S1 O3 111.2(3) . .
O2 S1 C10 104.4(3) . .
O1 S1 C10 102.4(3) . .
O3 S1 C10 109.7(3) . .
C1 N1 C3 106.2(4) . .
C1 N1 C8 125.1(4) . .
C3 N1 C8 128.6(4) . .
C3 N2 C2 106.5(3) . .
C3 N2 Ag1 124.5(3) . 5_666
C2 N2 Ag1 127.9(3) . 5_666
C7 N3 C5 106.4(3) . .
C7 N3 Ag1 125.5(3) . .
C5 N3 Ag1 128.0(3) . .
C7 N4 C6 107.8(3) . .
C7 N4 C8 128.4(4) . .
C6 N4 C8 123.8(3) . .
C2 C1 N1 107.7(4) . .
C2 C1 H1A 126.2 . .
N1 C1 H1A 126.2 . .
C1 C2 N2 109.3(4) . .
C1 C2 H2A 125.3 . .
N2 C2 H2A 125.3 . .
N2 C3 N1 110.2(4) . .
N2 C3 C4 125.6(4) . .
N1 C3 C4 124.2(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 N3 109.8(4) . .
C6 C5 H5A 125.1 . .
N3 C5 H5A 125.1 . .
C5 C6 N4 106.1(4) . .
C5 C6 H6A 127.0 . .
N4 C6 H6A 127.0 . .
N3 C7 N4 110.0(4) . .
N3 C7 C9 125.3(3) . .
N4 C7 C9 124.8(4) . .
N1 C8 N4 113.6(3) . .
N1 C8 H8A 108.9 . .
N4 C8 H8A 108.9 . .
N1 C8 H8B 108.9 . .
N4 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
F1 C10 F2A 80.7(7) . .
F1 C10 F2 96.2(5) . .
F2A C10 F2 35.2(6) . .
F1 C10 S1 142.5(6) . .
F2A C10 S1 136.8(7) . .
F2 C10 S1 116.3(5) . .
F1 C10 F3A 50.1(4) . .
F2A C10 F3A 84.8(7) . .
F2 C10 F3A 118.8(6) . .
S1 C10 F3A 118.7(3) . .
F1 C10 F3 82.7(6) . .
F2A C10 F3 50.3(4) . .
F2 C10 F3 83.5(4) . .
S1 C10 F3 117.4(4) . .
F3A C10 F3 48.5(6) . .
F1 C10 F1A 34.0(4) . .
F2A C10 F1A 87.6(5) . .
F2 C10 F1A 83.1(4) . .
S1 C10 F1A 128.0(5) . .
F3A C10 F1A 83.7(5) . .
F3 C10 F1A 112.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.109(2) .
Ag1 N2 2.114(3) 6_666
Ag1 Ag1 3.1139(6) 4_766
S1 O2 1.368(5) .
S1 O1 1.394(5) .
S1 O3 1.397(5) .
S1 C10 1.478(6) .
N1 C1 1.352(6) .
N1 C3 1.373(5) .
N1 C8 1.422(6) .
N2 C3 1.298(6) .
N2 C2 1.371(6) .
N2 Ag1 2.114(3) 5_666
N3 C7 1.323(5) .
N3 C5 1.358(5) .
N4 C7 1.343(4) .
N4 C6 1.365(6) .
N4 C8 1.452(5) .
C1 C2 1.326(6) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.500(7) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C6 1.345(5) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C9 1.470(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 F1 1.394(9) .
C10 F2A 1.447(9) .
C10 F2 1.476(6) .
C10 F3A 1.488(9) .
C10 F3 1.561(8) .
C10 F1A 1.575(7) .
