#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107117.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_4107117
loop_
_publ_author_name
'Chi Yang'
'Ushasree Kaipa'
'Qian Zhang Mather'
'Xiaoping Wang'
'Vladimir Nesterov'
'Augustin F. Venero'
'Mohammad A. Omary'
_publ_section_title
;
 Fluorous Metal-Organic Frameworks with Superior Adsorption and
 Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon Storage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18094
_journal_page_last               18097
_journal_paper_doi               10.1021/ja208408n
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C24 Ag6 F36 N18, 4(C7 H8)'
_chemical_formula_sum            'C52 H32 Ag6 F36 N18'
_chemical_formula_weight         2240.18
_chemical_name_common            FMOF-2,4toluene
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.4261(14)
_cell_length_b                   23.4261(14)
_cell_length_c                   12.2033(15)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.61
_cell_volume                     5799.7(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            59555
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.8216
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       columnar
_exptl_crystal_F_000             3228
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.459
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.514
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+65.1267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                3205
_reflns_number_total             3606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208408n_si_002_2.cif
_cod_data_source_block           FMOF-2.4toluene
_cod_database_code               4107117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.46891(4) 0.59112(4) 0.0000 0.0256(3) Uani 1 2 d S . .
Ag2 Ag -0.20753(4) 0.55403(4) 0.0000 0.0225(3) Uani 1 2 d S . .
Ag3 Ag -0.10985(6) 0.59965(8) 0.5000 0.0496(4) Uani 1 2 d S . .
N1 N -0.3981(4) 0.5502(5) 0.0000 0.021(2) Uani 1 2 d S . .
N2 N -0.4211(5) 0.4840(5) 0.0000 0.024(2) Uani 1 2 d S . .
N3 N -0.3107(5) 0.5360(5) 0.0000 0.024(2) Uani 1 2 d S . .
N4 N -0.1528(3) 0.5663(3) 0.1544(6) 0.0244(16) Uani 1 1 d . . .
N5 N -0.0946(3) 0.5655(4) 0.1587(6) 0.0262(16) Uani 1 1 d . . .
N6 N -0.1133(3) 0.5908(4) 0.3271(6) 0.0292(17) Uani 1 1 d . . .
C1 C -0.3330(5) 0.5785(5) 0.0000 0.019(2) Uani 1 2 d S . .
C2 C -0.2892(6) 0.6519(6) 0.0000 0.026(3) Uani 1 2 d S . .
F1 F -0.2993(3) 0.6793(3) 0.0863(7) 0.068(2) Uani 1 1 d . . .
F2 F -0.2262(3) 0.6693(3) 0.0000 0.041(2) Uani 1 2 d S . .
C3 C -0.3668(5) 0.4787(5) 0.0000 0.024(3) Uani 1 2 d S . .
C4 C -0.3686(6) 0.4138(7) 0.0000 0.035(3) Uani 1 2 d S . .
F4 F -0.3380(3) 0.4079(3) 0.0858(7) 0.0589(19) Uani 1 1 d . . .
F5 F -0.4291(4) 0.3645(4) 0.0000 0.092(5) Uani 1 2 d S . .
C5 C -0.0736(4) 0.5810(5) 0.2583(8) 0.033(2) Uani 1 1 d . A .
C6 C -0.0108(4) 0.5880(4) 0.2981(6) 0.052(3) Uani 1 1 d D . .
F10 F -0.0112(9) 0.5681(6) 0.3992(7) 0.028(2) Uani 0.473(7) 1 d PDU A 1
F11 F 0.0427(5) 0.6428(5) 0.2773(11) 0.060(3) Uani 0.473(7) 1 d PDU A 1
F12 F -0.0004(5) 0.5411(5) 0.2362(8) 0.044(2) Uani 0.473(7) 1 d PDU A 1
F10A F -0.0182(8) 0.5476(5) 0.3793(7) 0.028(2) Uani 0.527(7) 1 d PD A 2
F11A F 0.0238(5) 0.6512(4) 0.3521(10) 0.060(3) Uani 0.527(7) 1 d PD A 2
F12A F 0.0305(5) 0.5920(6) 0.2262(7) 0.044(2) Uani 0.527(7) 1 d PD A 2
C7 C -0.1612(4) 0.5811(4) 0.2561(8) 0.028(2) Uani 1 1 d . . .
C8 C -0.2196(5) 0.5880(6) 0.2871(8) 0.043(3) Uani 1 1 d . . .
F7 F -0.2195(5) 0.6368(5) 0.2347(8) 0.097(3) Uani 1 1 d . . .
F8 F -0.2264(4) 0.5920(5) 0.3898(6) 0.074(3) Uani 1 1 d . . .
F9 F -0.2754(3) 0.5361(5) 0.2524(7) 0.086(3) Uani 1 1 d . . .
C1S C -0.1839(8) 0.4213(8) 0.4456(13) 0.092(8) Uani 0.50 1 d PGDU B -1
C2S C -0.2379(8) 0.4292(7) 0.4665(14) 0.063(6) Uani 0.50 1 d PGDU B -1
H2S H -0.2621 0.4332 0.4073 0.076 Uiso 0.50 1 calc PR B -1
C3S C -0.2565(6) 0.4313(7) 0.5739(17) 0.074(7) Uani 0.50 1 d PGDU B -1
H3S H -0.2934 0.4367 0.5882 0.089 Uiso 0.50 1 calc PR B -1
C4S C -0.2212(10) 0.4254(9) 0.6604(13) 0.063(6) Uani 0.50 1 d PGDU B -1
H4S H -0.2339 0.4268 0.7338 0.075 Uiso 0.50 1 calc PR B -1
C5S C -0.1672(9) 0.4175(8) 0.6395(15) 0.067(5) Uani 0.50 1 d PGDU B -1
H5S H -0.1431 0.4135 0.6986 0.081 Uiso 0.50 1 calc PR B -1
C6S C -0.1486(6) 0.4155(6) 0.5321(17) 0.068(5) Uani 0.50 1 d PGDU B -1
H6S H -0.1117 0.4101 0.5178 0.082 Uiso 0.50 1 calc PR B -1
C7S C -0.1641(17) 0.4193(17) 0.3304(17) 0.128(12) Uani 0.50 1 d PDU B -1
H7S1 H -0.1254 0.4137 0.3300 0.192 Uiso 0.50 1 calc PR B -1
H7S2 H -0.1534 0.4606 0.2935 0.192 Uiso 0.50 1 calc PR B -1
H7S3 H -0.2005 0.3823 0.2919 0.192 Uiso 0.50 1 calc PR B -1
C9S C -0.0525(11) 0.7654(10) 0.312(2) 0.130(9) Uani 0.50 1 d PGDU C -1
C10S C -0.0933(10) 0.7646(11) 0.395(2) 0.144(9) Uani 0.50 1 d PGDU C -1
H10S H -0.1298 0.7703 0.3784 0.173 Uiso 0.50 1 calc PR C -1
C11S C -0.0809(13) 0.7556(12) 0.503(2) 0.135(9) Uani 0.5 1 d SGDU C -1
H11S H -0.1088 0.7551 0.5604 0.163 Uiso 0.50 1 calc PR C -1
C12S C -0.0275(15) 0.7474(12) 0.528(2) 0.140(10) Uani 0.50 1 d PGDU C -1
H12S H -0.0190 0.7412 0.6022 0.168 Uiso 0.50 1 calc PR C -1
C13S C 0.0133(12) 0.7481(13) 0.445(2) 0.129(9) Uani 0.50 1 d PGDU C -1
H13S H 0.0498 0.7425 0.4620 0.154 Uiso 0.50 1 calc PR C -1
C14S C 0.0008(11) 0.7571(12) 0.337(2) 0.134(9) Uani 0.50 1 d PGDU C -1
H14S H 0.0288 0.7576 0.2800 0.161 Uiso 0.50 1 calc PR C -1
C15S C -0.0659(18) 0.7752(17) 0.196(2) 0.130(10) Uani 0.50 1 d PDU C -1
H15A H -0.0314 0.7767 0.1484 0.195 Uiso 0.50 1 calc PR C -1
H15B H -0.0661 0.8168 0.1895 0.195 Uiso 0.50 1 calc PR C -1
H15C H -0.1088 0.7386 0.1733 0.195 Uiso 0.50 1 calc PR C -1
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'
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'
Ag Ag -0.8971 1.1015 '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'
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 116.9(3) 7_465 .
N2 Ag1 N5 113.0(2) 7_465 5_455
N1 Ag1 N5 102.3(2) . 5_455
N2 Ag1 N5 113.0(2) 7_465 8_455
N1 Ag1 N5 102.3(2) . 8_455
N5 Ag1 N5 108.3(3) 5_455 8_455
N4 Ag2 N4 116.5(3) 10 .
N4 Ag2 N3 121.70(17) 10 .
N4 Ag2 N3 121.70(17) . .
N6 Ag3 N6 170.1(4) . 10_556
C1 N1 N2 105.6(9) . .
C1 N1 Ag1 133.1(8) . .
N2 N1 Ag1 121.3(7) . .
C3 N2 N1 104.6(9) . .
C3 N2 Ag1 133.5(7) . 7_465
N1 N2 Ag1 121.9(7) . 7_465
C3 N3 C1 101.3(9) . .
C3 N3 Ag2 128.3(7) . .
C1 N3 Ag2 130.4(8) . .
C7 N4 N5 104.2(7) . .
C7 N4 Ag2 132.5(5) . .
N5 N4 Ag2 123.0(6) . .
C5 N5 N4 105.8(7) . .
C5 N5 Ag1 135.3(6) . 9_665
N4 N5 Ag1 118.7(6) . 9_665
C7 N6 C5 99.1(7) . .
C7 N6 Ag3 130.2(6) . .
C5 N6 Ag3 129.7(6) . .
N1 C1 N3 114.1(10) . .
N1 C1 C2 122.0(10) . .
N3 C1 C2 123.8(10) . .
F1 C2 F1 106.6(11) . 10
F1 C2 F2 107.2(7) . .
F1 C2 F2 107.2(7) 10 .
F1 C2 C1 111.9(7) . .
F1 C2 C1 111.9(7) 10 .
F2 C2 C1 111.9(10) . .
N3 C3 N2 114.3(9) . .
N3 C3 C4 122.5(10) . .
N2 C3 C4 123.2(10) . .
F5 C4 F4 108.3(8) . .
F5 C4 F4 108.3(8) . 10
F4 C4 F4 105.4(10) . 10
F5 C4 C3 111.5(9) . .
F4 C4 C3 111.6(8) . .
F4 C4 C3 111.6(8) 10 .
N5 C5 N6 115.6(8) . .
N5 C5 C6 123.9(8) . .
N6 C5 C6 120.4(9) . .
F11 C6 F10 111.4(9) . .
F12A C6 F10A 112.9(8) . .
F12A C6 F11A 102.8(7) . .
F10A C6 F11A 101.4(7) . .
F11 C6 F12 101.6(7) . .
F10 C6 F12 101.1(7) . .
F12A C6 C5 117.3(8) . .
F11 C6 C5 117.7(9) . .
F10 C6 C5 116.1(10) . .
F10A C6 C5 113.6(10) . .
F11A C6 C5 106.5(8) . .
F12 C6 C5 106.2(8) . .
N4 C7 N6 115.2(8) . .
N4 C7 C8 121.6(8) . .
N6 C7 C8 123.2(9) . .
F8 C8 F7 111.3(10) . .
F8 C8 F9 106.2(10) . .
F7 C8 F9 102.4(10) . .
F8 C8 C7 114.2(9) . .
F7 C8 C7 111.5(9) . .
F9 C8 C7 110.5(9) . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 119.8(4) . .
C6S C1S C7S 120.2(4) . .
C3S C2S C1S 120.0 . .
C3S C2S H2S 120.0 . .
C1S C2S H2S 120.0 . .
C4S C3S C2S 120.0 . .
C4S C3S H3S 120.0 . .
C2S C3S H3S 120.0 . .
C3S C4S C5S 120.0 . .
C3S C4S H4S 120.0 . .
C5S C4S H4S 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5S 120.0 . .
C6S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
C1S C7S H7S1 109.5 . .
C1S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
C1S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
C10S C9S C14S 120.0 . .
C10S C9S C15S 120.0(4) . .
C14S C9S C15S 120.0(4) . .
C9S C10S C11S 120.0 . .
C9S C10S H10S 120.0 . .
C11S C10S H10S 120.0 . .
C10S C11S C12S 120.0 . .
C10S C11S H11S 120.0 . .
C12S C11S H11S 120.0 . .
C13S C12S C11S 120.0 . .
C13S C12S H12S 120.0 . .
C11S C12S H12S 120.0 . .
C14S C13S C12S 120.0 . .
C14S C13S H13S 120.0 . .
C12S C13S H13S 120.0 . .
C13S C14S C9S 120.0 . .
C13S C14S H14S 120.0 . .
C9S C14S H14S 120.0 . .
C9S C15S H15A 109.5 . .
C9S C15S H15B 109.5 . .
H15A C15S H15B 109.5 . .
C9S C15S H15C 109.5 . .
H15A C15S H15C 109.5 . .
H15B C15S H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.281(10) 7_465
Ag1 N1 2.292(9) .
Ag1 N5 2.389(8) 5_455
Ag1 N5 2.389(8) 8_455
Ag2 N4 2.215(8) 10
Ag2 N4 2.215(8) .
Ag2 N3 2.237(9) .
Ag3 N6 2.118(8) .
Ag3 N6 2.118(8) 10_556
N1 C1 1.325(14) .
N1 N2 1.365(13) .
N2 C3 1.338(14) .
N2 Ag1 2.281(10) 7_465
N3 C3 1.328(15) .
N3 C1 1.335(14) .
N4 C7 1.330(12) .
N4 N5 1.374(9) .
N5 C5 1.293(13) .
N5 Ag1 2.389(8) 9_665
N6 C7 1.344(11) .
N6 C5 1.355(12) .
C1 C2 1.499(15) .
C2 F1 1.313(10) .
C2 F1 1.313(10) 10
C2 F2 1.320(14) .
C3 C4 1.499(16) .
C4 F5 1.306(15) .
C4 F4 1.316(10) .
C4 F4 1.316(10) 10
C5 C6 1.476(12) .
C6 F12A 1.276(8) .
C6 F11 1.294(8) .
C6 F10 1.318(9) .
C6 F10A 1.322(9) .
C6 F11A 1.442(9) .
C6 F12 1.452(9) .
C7 C8 1.504(12) .
C8 F8 1.272(12) .
C8 F7 1.309(13) .
C8 F9 1.333(14) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.488(11) .
C2S C3S 1.3900 .
C2S H2S 0.9500 .
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S H4S 0.9500 .
C5S C6S 1.3900 .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
C9S C10S 1.3900 .
C9S C14S 1.3900 .
C9S C15S 1.495(11) .
C10S C11S 1.3900 .
C10S H10S 0.9500 .
C11S C12S 1.3900 .
C11S H11S 0.9500 .
C12S C13S 1.3900 .
C12S H12S 0.9500 .
C13S C14S 1.3900 .
C13S H13S 0.9500 .
C14S H14S 0.9500 .
C15S H15A 0.9800 .
C15S H15B 0.9800 .
C15S H15C 0.9800 .
