#------------------------------------------------------------------------------
#$Date: 2017-07-12 04:21:50 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/04/7120426.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_7120426
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, C6 H5 Cl'
_chemical_formula_sum            'C39 H23 Cl F3 N3 O6'
_chemical_formula_weight         722.05
_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                   11.3405(13)
_cell_length_b                   11.3405(13)
_cell_length_c                   43.872(8)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.1
_cell_volume                     4886.3(12)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0492
_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            17005
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0806
_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)+(0.1576P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                1491
_reflns_number_total             2023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04876a2.cif
_cod_data_source_block           F-chlorobenzene
_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               7120426
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 0.6047(3) 0.1919(3) 0.03173(7) 0.0293(8) Uani 1 1 d . . .
C2 C 0.7467(3) 0.2721(3) 0.03168(7) 0.0284(8) Uani 1 1 d . . .
C3 C 0.8047(4) 0.1785(3) 0.03429(8) 0.0347(8) Uani 1 1 d . . .
N1 N 0.6917(3) 0.0482(3) 0.03643(6) 0.0362(8) Uani 1 1 d . . .
C4 C 0.5685(4) 0.0451(3) 0.03413(7) 0.0330(8) Uani 1 1 d . . .
O1 O 0.9213(3) 0.2058(3) 0.03469(6) 0.0492(8) Uani 1 1 d . . .
O2 O 0.4581(3) -0.0569(2) 0.03401(6) 0.0429(7) Uani 1 1 d . . .
C5 C 0.7019(4) -0.0744(4) 0.04179(8) 0.0430(10) Uani 1 1 d . . .
H5 H 0.7906 -0.0589 0.0341 0.052 Uiso 1 1 calc R . .
H5A H 0.6290 -0.1517 0.0303 0.052 Uiso 1 1 calc R . .
C6 C 0.6893(4) -0.1105(4) 0.07511(8) 0.0411(9) Uani 1 1 d . . .
C7 C 0.7932(4) -0.0331(4) 0.09569(10) 0.0547(11) Uani 1 1 d . . .
H7 H 0.8748 0.0429 0.0884 0.066 Uiso 1 1 calc R . .
C8 C 0.7808(6) -0.0641(5) 0.12646(10) 0.0667(13) Uani 1 1 d . . .
H8 H 0.8519 -0.0098 0.1403 0.080 Uiso 1 1 calc R . .
C9 C 0.6642(6) -0.1740(5) 0.13634(10) 0.0660(13) Uani 1 1 d . . .
C10 C 0.5593(6) -0.2538(5) 0.11720(11) 0.0688(14) Uani 1 1 d . . .
H10 H 0.4789 -0.3302 0.1248 0.083 Uiso 1 1 calc R . .
C11 C 0.5724(5) -0.2212(4) 0.08649(9) 0.0543(11) Uani 1 1 d . . .
H11 H 0.4999 -0.2759 0.0730 0.065 Uiso 1 1 calc R . .
F1 F 0.6507(4) -0.2069(4) 0.16643(6) 0.1013(12) Uani 1 1 d . . .
Cl1 Cl 0.8684(5) 0.3008(6) 0.10828(12) 0.1008(16) Uani 0.33 1 d P A -1
C12 C 0.7339(12) 0.3261(16) 0.1113(2) 0.073(2) Uani 0.33 1 d PGU A -1
C13 C 0.7602(10) 0.4596(14) 0.1123(3) 0.074(2) Uani 0.33 1 d PGU A -1
H13 H 0.8515 0.5329 0.1125 0.088 Uiso 0.33 1 calc PR A -1
C14 C 0.6529(14) 0.4859(13) 0.1130(3) 0.074(2) Uani 0.33 1 d PGU A -1
H14 H 0.6709 0.5771 0.1136 0.089 Uiso 0.33 1 calc PR A -1
C15 C 0.5193(12) 0.3786(16) 0.1127(3) 0.074(2) Uani 0.33 1 d PGU A -1
H15 H 0.4460 0.3965 0.1132 0.089 Uiso 0.33 1 calc PR A -1
C16 C 0.4930(10) 0.2451(14) 0.1117(3) 0.074(2) Uani 0.33 1 d PGU A -1
H16 H 0.4017 0.1717 0.1115 0.089 Uiso 0.33 1 calc PR A -1
C17 C 0.6003(13) 0.2188(13) 0.1110(3) 0.074(2) Uani 0.33 1 d PGU A -1
H17 H 0.5823 0.1276 0.1104 0.088 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'
Cl Cl 0.1484 0.1585 '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'
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'
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
C2 C1 C2 119.9(3) 3_665
C2 C1 C4 132.0(3) 3_665
C2 C1 C4 107.9(3) .
C1 C2 C1 120.1(3) 2_655
C1 C2 C3 131.7(3) 2_655
C1 C2 C3 107.9(3) .
O1 C3 N1 125.8(3) .
O1 C3 C2 129.3(3) .
N1 C3 C2 105.0(3) .
C4 N1 C3 113.8(3) .
C4 N1 C5 122.9(3) .
C3 N1 C5 123.3(3) .
O2 C4 N1 125.1(3) .
O2 C4 C1 129.6(3) .
N1 C4 C1 105.3(3) .
N1 C5 C6 111.7(3) .
N1 C5 H5 109.3 .
C6 C5 H5 109.3 .
N1 C5 H5A 109.3 .
C6 C5 H5A 109.3 .
H5 C5 H5A 107.9 .
C11 C6 C7 117.5(4) .
C11 C6 C5 120.9(4) .
C7 C6 C5 121.5(4) .
C8 C7 C6 121.7(4) .
C8 C7 H7 119.2 .
C6 C7 H7 119.2 .
C9 C8 C7 118.3(4) .
C9 C8 H8 120.9 .
C7 C8 H8 120.9 .
C8 C9 F1 119.1(5) .
C8 C9 C10 122.6(4) .
F1 C9 C10 118.3(5) .
C9 C10 C11 118.6(5) .
C9 C10 H10 120.7 .
C11 C10 H10 120.7 .
C6 C11 C10 121.2(4) .
C6 C11 H11 119.4 .
C10 C11 H11 119.4 .
C13 C12 C17 120.0 .
C13 C12 Cl1 117.8(8) .
C17 C12 Cl1 122.1(8) .
C12 C13 C14 120.0 .
C12 C13 H13 120.0 .
C14 C13 H13 120.0 .
C15 C14 C13 120.0 .
C15 C14 H14 120.0 .
C13 C14 H14 120.0 .
C16 C15 C14 120.0 .
C16 C15 H15 120.0 .
C14 C15 H15 120.0 .
C15 C16 C17 120.0 .
C15 C16 H16 120.0 .
C17 C16 H16 120.0 .
C16 C17 C12 120.0 .
C16 C17 H17 120.0 .
C12 C17 H17 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.384(5) 3_665
C1 C2 1.398(4) .
C1 C4 1.507(4) .
C2 C1 1.384(5) 2_655
C2 C3 1.508(4) .
C3 O1 1.198(4) .
C3 N1 1.393(5) .
N1 C4 1.384(4) .
N1 C5 1.471(4) .
C4 O2 1.206(4) .
C5 C6 1.505(5) .
C5 H5 0.9900 .
C5 H5A 0.9900 .
C6 C11 1.385(5) .
C6 C7 1.393(5) .
C7 C8 1.384(6) .
C7 H7 0.9500 .
C8 C9 1.357(7) .
C8 H8 0.9500 .
C9 F1 1.360(5) .
C9 C10 1.365(7) .
C10 C11 1.385(6) .
C10 H10 0.9500 .
C11 H11 0.9500 .
Cl1 C12 1.693(7) .
C12 C13 1.3900 .
C12 C17 1.3900 .
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 C17 1.3900 .
C16 H16 0.9500 .
C17 H17 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
C2 C1 C2 C1 0.3(6) 3_665 2_655
C4 C1 C2 C1 -175.7(2) . 2_655
C2 C1 C2 C3 175.6(2) 3_665 .
C4 C1 C2 C3 -0.4(3) . .
C1 C2 C3 O1 -6.5(6) 2_655 .
C1 C2 C3 O1 179.1(3) . .
C1 C2 C3 N1 173.1(3) 2_655 .
C1 C2 C3 N1 -1.3(3) . .
O1 C3 N1 C4 -177.5(3) . .
C2 C3 N1 C4 2.8(4) . .
O1 C3 N1 C5 4.6(5) . .
C2 C3 N1 C5 -175.0(3) . .
C3 N1 C4 O2 176.6(3) . .
C5 N1 C4 O2 -5.6(5) . .
C3 N1 C4 C1 -3.1(4) . .
C5 N1 C4 C1 174.8(3) . .
C2 C1 C4 O2 7.1(6) 3_665 .
C2 C1 C4 O2 -177.6(3) . .
C2 C1 C4 N1 -173.3(3) 3_665 .
C2 C1 C4 N1 2.1(3) . .
C4 N1 C5 C6 -83.0(4) . .
C3 N1 C5 C6 94.6(4) . .
N1 C5 C6 C11 107.0(4) . .
N1 C5 C6 C7 -72.0(4) . .
C11 C6 C7 C8 -0.5(6) . .
C5 C6 C7 C8 178.5(4) . .
C6 C7 C8 C9 0.8(7) . .
C7 C8 C9 F1 179.3(4) . .
C7 C8 C9 C10 -0.5(7) . .
C8 C9 C10 C11 0.0(7) . .
F1 C9 C10 C11 -179.8(4) . .
C7 C6 C11 C10 0.0(6) . .
C5 C6 C11 C10 -179.0(4) . .
C9 C10 C11 C6 0.3(7) . .
C17 C12 C13 C14 0.0 . .
Cl1 C12 C13 C14 176.3(8) . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C15 C16 C17 C12 0.0 . .
C13 C12 C17 C16 0.0 . .
Cl1 C12 C17 C16 -176.2(8) . .
