#------------------------------------------------------------------------------
#$Date: 2017-07-12 04:21:50 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/04/7120432.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_7120432
loop_
_publ_author_name
'Mamada, Masashi'
'Minami, Tsuyoshi'
'Katagiri, Hiroshi'
'Omiya, Takafumi'
'Tokito, Shizuo'
_publ_section_title
;
 One-step, green synthesis of a supramolecular organogelator based on
 mellitic triimide for the recognition of aromatic compounds
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04876A
_journal_year                    2017
_chemical_formula_moiety         'C33 H18 F3 N3 O6, C5 H5 N'
_chemical_formula_sum            'C38 H23 F3 N4 O6'
_chemical_formula_weight         688.60
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-22 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.1691(8)
_cell_length_b                   11.1691(8)
_cell_length_c                   44.161(4)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.2
_cell_volume                     4771.0(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            16853
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0523
_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)+(0.0794P)²+5.1963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                1844
_reflns_number_total             1929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04876a2.cif
_cod_data_source_block           F-pyridine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.73067(18) 0.25383(17) 0.13650(4) 0.0181(4) Uani 1 1 d . . .
C2 C 0.76805(19) 0.14228(18) 0.13325(4) 0.0205(4) Uani 1 1 d . . .
N1 N 0.64298(16) 0.02004(15) 0.13042(4) 0.0236(4) Uani 1 1 d . . .
C3 C 0.52862(19) 0.03702(18) 0.13319(4) 0.0220(4) Uani 1 1 d . . .
C4 C 0.58594(18) 0.18971(17) 0.13652(4) 0.0188(4) Uani 1 1 d . . .
O1 O 0.88066(14) 0.15153(14) 0.13301(3) 0.0276(4) Uani 1 1 d . . .
O2 O 0.40972(14) -0.05483(13) 0.13266(3) 0.0317(4) Uani 1 1 d . . .
C5 C 0.6331(2) -0.11406(19) 0.12408(4) 0.0284(5) Uani 1 1 d . . .
H5 H 0.5439 -0.1894 0.1318 0.034 Uiso 1 1 calc R . .
H5A H 0.7083 -0.1189 0.1348 0.034 Uiso 1 1 calc R . .
C6 C 0.6434(2) -0.13457(18) 0.09049(5) 0.0285(5) Uani 1 1 d . . .
C7 C 0.7568(3) -0.1375(2) 0.07899(5) 0.0384(5) Uani 1 1 d . . .
H7 H 0.8284 -0.1265 0.0923 0.046 Uiso 1 1 calc R . .
C8 C 0.7682(3) -0.1564(3) 0.04823(5) 0.0479(6) Uani 1 1 d . . .
H8 H 0.8461 -0.1591 0.0404 0.057 Uiso 1 1 calc R . .
C9 C 0.6640(3) -0.1709(2) 0.02947(5) 0.0438(6) Uani 1 1 d . . .
C10 C 0.5502(3) -0.1674(3) 0.03982(5) 0.0469(6) Uani 1 1 d . . .
H10 H 0.4801 -0.1767 0.0263 0.056 Uiso 1 1 calc R . .
C11 C 0.5400(2) -0.1500(2) 0.07063(5) 0.0399(6) Uani 1 1 d . . .
H11 H 0.4612 -0.1486 0.0783 0.048 Uiso 1 1 calc R . .
F1 F 0.67356(19) -0.18995(18) -0.00062(3) 0.0639(5) Uani 1 1 d . . .
N2 N 0.6515(11) 0.4359(11) 0.0558(2) 0.0558(18) Uani 0.33 1 d PGU A -1
C12 C 0.7896(12) 0.4725(11) 0.0530(2) 0.0559(18) Uani 0.33 1 d PGU A -1
H12 H 0.8582 0.5666 0.0500 0.067 Uiso 0.33 1 calc PR A -1
C13 C 0.8275(12) 0.3715(12) 0.0544(3) 0.0569(18) Uani 0.33 1 d PGU A -1
H13 H 0.9219 0.3965 0.0525 0.068 Uiso 0.33 1 calc PR A -1
C14 C 0.7272(12) 0.2339(12) 0.0587(2) 0.0568(18) Uani 0.33 1 d PGU A -1
H14 H 0.7530 0.1648 0.0597 0.068 Uiso 0.33 1 calc PR A -1
C15 C 0.5890(11) 0.1973(11) 0.0616(2) 0.0557(18) Uani 0.33 1 d PGU A -1
H15 H 0.5205 0.1032 0.0645 0.067 Uiso 0.33 1 calc PR A -1
C16 C 0.5512(10) 0.2983(11) 0.0601(2) 0.0556(19) Uani 0.33 1 d PGU A -1
H16 H 0.4568 0.2733 0.0621 0.067 Uiso 0.33 1 calc PR A -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'
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'
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
C4 C1 C4 120.14(17) 2_655
C4 C1 C2 131.90(16) 2_655
C4 C1 C2 107.64(15) .
O1 C2 N1 125.17(16) .
O1 C2 C1 129.55(17) .
N1 C2 C1 105.28(14) .
C2 N1 C3 113.61(14) .
C2 N1 C5 123.01(16) .
C3 N1 C5 123.35(15) .
O2 C3 N1 125.42(16) .
O2 C3 C4 129.18(17) .
N1 C3 C4 105.39(14) .
C1 C4 C1 119.86(17) 3_665
C1 C4 C3 131.84(16) 3_665
C1 C4 C3 107.96(15) .
N1 C5 C6 111.55(15) .
N1 C5 H5 109.3 .
C6 C5 H5 109.3 .
N1 C5 H5A 109.3 .
C6 C5 H5A 109.3 .
H5 C5 H5A 108.0 .
C7 C6 C11 118.7(2) .
C7 C6 C5 120.25(19) .
C11 C6 C5 121.05(19) .
C6 C7 C8 121.2(2) .
C6 C7 H7 119.4 .
C8 C7 H7 119.4 .
C9 C8 C7 118.1(2) .
C9 C8 H8 120.9 .
C7 C8 H8 120.9 .
F1 C9 C10 118.5(2) .
F1 C9 C8 118.8(2) .
C10 C9 C8 122.7(2) .
C9 C10 C11 118.3(2) .
C9 C10 H10 120.9 .
C11 C10 H10 120.9 .
C10 C11 C6 121.0(2) .
C10 C11 H11 119.5 .
C6 C11 H11 119.5 .
C12 N2 C16 120.0 .
N2 C12 C13 120.0 .
N2 C12 H12 120.0 .
C13 C12 H12 120.0 .
C14 C13 C12 120.0 .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C13 C14 C15 120.0 .
C13 C14 H14 120.0 .
C15 C14 H14 120.0 .
C16 C15 C14 120.0 .
C16 C15 H15 120.0 .
C14 C15 H15 120.0 .
C15 C16 N2 120.0 .
C15 C16 H16 120.0 .
N2 C16 H16 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.381(2) 2_655
C1 C4 1.403(2) .
C1 C2 1.506(2) .
C2 O1 1.209(2) .
C2 N1 1.387(2) .
N1 C3 1.387(2) .
N1 C5 1.473(2) .
C3 O2 1.206(2) .
C3 C4 1.499(2) .
C4 C1 1.381(2) 3_665
C5 C6 1.514(3) .
C5 H5 0.9900 .
C5 H5A 0.9900 .
C6 C7 1.381(3) .
C6 C11 1.390(3) .
C7 C8 1.390(3) .
C7 H7 0.9500 .
C8 C9 1.371(4) .
C8 H8 0.9500 .
C9 F1 1.358(3) .
C9 C10 1.369(4) .
C10 C11 1.387(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
N2 C12 1.3900 .
N2 C16 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 H16 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 C1 C2 O1 8.8(3) 2_655 .
C4 C1 C2 O1 -177.81(18) . .
C4 C1 C2 N1 -171.24(18) 2_655 .
C4 C1 C2 N1 2.16(19) . .
O1 C2 N1 C3 176.41(17) . .
C1 C2 N1 C3 -3.6(2) . .
O1 C2 N1 C5 -5.5(3) . .
C1 C2 N1 C5 174.56(15) . .
C2 N1 C3 O2 -177.11(18) . .
C5 N1 C3 O2 4.8(3) . .
C2 N1 C3 C4 3.5(2) . .
C5 N1 C3 C4 -174.66(16) . .
C4 C1 C4 C1 0.1(3) 2_655 3_665
C2 C1 C4 C1 -174.21(12) . 3_665
C4 C1 C4 C3 174.14(13) 2_655 .
C2 C1 C4 C3 -0.18(19) . .
O2 C3 C4 C1 -8.2(3) . 3_665
N1 C3 C4 C1 171.17(18) . 3_665
O2 C3 C4 C1 178.72(19) . .
N1 C3 C4 C1 -1.87(19) . .
C2 N1 C5 C6 -84.2(2) . .
C3 N1 C5 C6 93.7(2) . .
N1 C5 C6 C7 112.4(2) . .
N1 C5 C6 C11 -67.3(2) . .
C11 C6 C7 C8 -0.4(3) . .
C5 C6 C7 C8 179.9(2) . .
C6 C7 C8 C9 0.5(4) . .
C7 C8 C9 F1 -179.7(2) . .
C7 C8 C9 C10 0.0(4) . .
F1 C9 C10 C11 179.0(2) . .
C8 C9 C10 C11 -0.7(4) . .
C9 C10 C11 C6 0.8(4) . .
C7 C6 C11 C10 -0.3(3) . .
C5 C6 C11 C10 179.4(2) . .
C16 N2 C12 C13 0.0 . .
N2 C12 C13 C14 0.0 . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 N2 0.0 . .
C12 N2 C16 C15 0.0 . .
