#------------------------------------------------------------------------------
#$Date: 2017-07-12 04:21:50 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/04/7120429.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_7120429
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 H21 N3 O6, C5 H5 N'
_chemical_formula_sum            'C38 H26 N4 O6'
_chemical_formula_weight         634.63
_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                   11.1856(6)
_cell_length_b                   11.1856(6)
_cell_length_c                   42.522(3)
_cell_measurement_reflns_used    4162
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.2
_cell_volume                     4607.5(5)
_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      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0165
_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       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            17928
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1910
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+6.6243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                1744
_reflns_number_total             1910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04876a2.cif
_cod_data_source_block           H-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               7120429
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 0.73179(16) 0.47690(16) 0.13478(4) 0.0213(4) Uani 1 1 d . . .
C2 C 0.58712(16) 0.39734(16) 0.13483(4) 0.0217(4) Uani 1 1 d . . .
C3 C 0.53149(17) 0.49396(17) 0.13159(4) 0.0253(4) Uani 1 1 d . . .
N1 N 0.64665(15) 0.62507(14) 0.12896(3) 0.0264(4) Uani 1 1 d . . .
C4 C 0.77083(17) 0.62618(17) 0.13176(4) 0.0242(4) Uani 1 1 d . . .
O1 O 0.41305(13) 0.46802(14) 0.13106(3) 0.0354(4) Uani 1 1 d . . .
O2 O 0.88351(12) 0.72848(12) 0.13169(3) 0.0312(3) Uani 1 1 d . . .
C5 C 0.6380(2) 0.75009(18) 0.12284(4) 0.0311(4) Uani 1 1 d . . .
H5 H 0.7141 0.8295 0.1339 0.037 Uiso 1 1 calc R . .
H5A H 0.5496 0.7371 0.1312 0.037 Uiso 1 1 calc R . .
C6 C 0.64712(19) 0.78114(19) 0.08793(4) 0.0308(4) Uani 1 1 d . . .
C7 C 0.5396(2) 0.6965(2) 0.06775(5) 0.0430(5) Uani 1 1 d . . .
H7 H 0.4591 0.6190 0.0760 0.052 Uiso 1 1 calc R . .
C8 C 0.5488(2) 0.7241(3) 0.03594(5) 0.0513(6) Uani 1 1 d . . .
H8 H 0.4756 0.6646 0.0223 0.062 Uiso 1 1 calc R . .
C9 C 0.6640(3) 0.8377(3) 0.02379(5) 0.0506(6) Uani 1 1 d . . .
H9 H 0.6695 0.8579 0.0020 0.061 Uiso 1 1 calc R . .
C10 C 0.7711(3) 0.9218(3) 0.04367(5) 0.0510(6) Uani 1 1 d . . .
H10 H 0.8509 0.9997 0.0354 0.061 Uiso 1 1 calc R . .
C11 C 0.7630(2) 0.8935(2) 0.07552(5) 0.0405(5) Uani 1 1 d . . .
H11 H 0.8375 0.9518 0.0889 0.049 Uiso 1 1 calc R . .
N2 N 0.659(3) 0.219(2) 0.0533(6) 0.0586(15) Uani 0.17 1 d PGU A -1
C12 C 0.795(3) 0.327(3) 0.0509(7) 0.0586(15) Uani 0.17 1 d PGU A -1
H12 H 0.8676 0.3069 0.0489 0.070 Uiso 0.17 1 calc PR A -1
C13 C 0.823(2) 0.463(3) 0.0513(9) 0.0590(15) Uani 0.17 1 d PGU A -1
H13 H 0.9161 0.5360 0.0496 0.071 Uiso 0.17 1 calc PR A -1
C14 C 0.717(2) 0.4915(17) 0.0541(8) 0.0589(15) Uani 0.17 1 d PGU A -1
H14 H 0.7362 0.5845 0.0544 0.071 Uiso 0.17 1 calc PR A -1
C15 C 0.581(2) 0.3842(14) 0.0566(6) 0.0588(15) Uani 0.17 1 d PGU A -1
H15 H 0.5079 0.4039 0.0585 0.071 Uiso 0.17 1 calc PR A -1
C16 C 0.552(2) 0.2481(15) 0.0562(6) 0.0584(15) Uani 0.17 1 d PGU A -1
H16 H 0.4595 0.1747 0.0579 0.070 Uiso 0.17 1 calc PR A -1
N3 N 0.7460(19) 0.5186(15) 0.0535(5) 0.0590(15) Uani 0.17 1 d PGU B -2
C17 C 0.6058(19) 0.4222(15) 0.0534(4) 0.0589(15) Uani 0.17 1 d PGU B -2
H17 H 0.5399 0.4521 0.0539 0.071 Uiso 0.17 1 calc PR B -2
C18 C 0.562(2) 0.2820(14) 0.0527(4) 0.0586(15) Uani 0.17 1 d PGU B -2
H18 H 0.4662 0.2160 0.0526 0.070 Uiso 0.17 1 calc PR B -2
C19 C 0.659(3) 0.2382(18) 0.0520(6) 0.0586(15) Uani 0.17 1 d PGU B -2
H19 H 0.6286 0.1424 0.0515 0.070 Uiso 0.17 1 calc PR B -2
C20 C 0.799(3) 0.335(3) 0.0520(8) 0.0586(15) Uani 0.17 1 d PGU B -2
H20 H 0.8647 0.3048 0.0515 0.070 Uiso 0.17 1 calc PR B -2
C21 C 0.842(2) 0.475(2) 0.0528(8) 0.0589(15) Uani 0.17 1 d PGU B -2
H21 H 0.9383 0.5408 0.0528 0.071 Uiso 0.17 1 calc PR B -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'
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 120.04(16) 3_665
C2 C1 C4 131.87(15) 3_665
C2 C1 C4 107.85(14) .
C1 C2 C1 119.96(16) 2_655
C1 C2 C3 131.95(15) 2_655
C1 C2 C3 107.77(14) .
O1 C3 N1 125.38(15) .
O1 C3 C2 129.06(16) .
N1 C3 C2 105.56(13) .
C4 N1 C3 113.44(13) .
C4 N1 C5 123.19(14) .
C3 N1 C5 123.35(14) .
O2 C4 N1 125.07(15) .
O2 C4 C1 129.66(15) .
N1 C4 C1 105.27(13) .
N1 C5 C6 111.21(14) .
N1 C5 H5 109.4 .
C6 C5 H5 109.4 .
N1 C5 H5A 109.4 .
C6 C5 H5A 109.4 .
H5 C5 H5A 108.0 .
C11 C6 C7 118.77(18) .
C11 C6 C5 120.51(17) .
C7 C6 C5 120.72(17) .
C8 C7 C6 120.6(2) .
C8 C7 H7 119.7 .
C6 C7 H7 119.7 .
C7 C8 C9 120.3(2) .
C7 C8 H8 119.9 .
C9 C8 H8 119.9 .
C8 C9 C10 119.4(2) .
C8 C9 H9 120.3 .
C10 C9 H9 120.3 .
C9 C10 C11 120.5(2) .
C9 C10 H10 119.7 .
C11 C10 H10 119.7 .
C6 C11 C10 120.4(2) .
C6 C11 H11 119.8 .
C10 C11 H11 119.8 .
C12 N2 C16 120.0 .
C13 C12 N2 120.0 .
C13 C12 H12 120.0 .
N2 C12 H12 120.0 .
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 .
C14 C15 C16 120.0 .
C14 C15 H15 120.0 .
C16 C15 H15 120.0 .
C15 C16 N2 120.0 .
C15 C16 H16 120.0 .
N2 C16 H16 120.0 .
C17 N3 C21 120.0 .
N3 C17 C18 120.0 .
N3 C17 H17 120.0 .
C18 C17 H17 120.0 .
C19 C18 C17 120.0 .
C19 C18 H18 120.0 .
C17 C18 H18 120.0 .
C20 C19 C18 120.0 .
C20 C19 H19 120.0 .
C18 C19 H19 120.0 .
C19 C20 C21 120.0 .
C19 C20 H20 120.0 .
C21 C20 H20 120.0 .
C20 C21 N3 120.0 .
C20 C21 H21 120.0 .
N3 C21 H21 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 1.382(2) 3_665
C1 C2 1.404(2) .
C1 C4 1.505(2) .
C2 C1 1.382(2) 2_655
C2 C3 1.499(2) .
C3 O1 1.206(2) .
C3 N1 1.390(2) .
N1 C4 1.388(2) .
N1 C5 1.472(2) .
C4 O2 1.207(2) .
C5 C6 1.516(2) .
C5 H5 0.9900 .
C5 H5A 0.9900 .
C6 C11 1.382(3) .
C6 C7 1.393(3) .
C7 C8 1.380(3) .
C7 H7 0.9500 .
C8 C9 1.380(3) .
C8 H8 0.9500 .
C9 C10 1.381(3) .
C9 H9 0.9500 .
C10 C11 1.383(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 .
N3 C17 1.3900 .
N3 C21 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 H21 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(3) 3_665 2_655
C4 C1 C2 C1 174.72(11) . 2_655
C2 C1 C2 C3 -174.58(11) 3_665 .
C4 C1 C2 C3 0.46(17) . .
C1 C2 C3 O1 7.8(3) 2_655 .
C1 C2 C3 O1 -178.88(17) . .
C1 C2 C3 N1 -171.79(16) 2_655 .
C1 C2 C3 N1 1.53(17) . .
O1 C3 N1 C4 177.21(16) . .
C2 C3 N1 C4 -3.17(18) . .
O1 C3 N1 C5 -4.6(3) . .
C2 C3 N1 C5 175.05(14) . .
C3 N1 C4 O2 -176.44(15) . .
C5 N1 C4 O2 5.3(3) . .
C3 N1 C4 C1 3.44(18) . .
C5 N1 C4 C1 -174.79(14) . .
C2 C1 C4 O2 -8.2(3) 3_665 .
C2 C1 C4 O2 177.59(16) . .
C2 C1 C4 N1 171.95(16) 3_665 .
C2 C1 C4 N1 -2.28(17) . .
C4 N1 C5 C6 84.9(2) . .
C3 N1 C5 C6 -93.10(19) . .
N1 C5 C6 C11 -109.72(19) . .
N1 C5 C6 C7 69.8(2) . .
C11 C6 C7 C8 0.2(3) . .
C5 C6 C7 C8 -179.26(19) . .
C6 C7 C8 C9 -1.2(3) . .
C7 C8 C9 C10 1.4(3) . .
C8 C9 C10 C11 -0.6(3) . .
C7 C6 C11 C10 0.6(3) . .
C5 C6 C11 C10 -179.92(18) . .
C9 C10 C11 C6 -0.4(3) . .
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 . .
C21 N3 C17 C18 0.0 . .
N3 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C18 C19 C20 C21 0.0 . .
C19 C20 C21 N3 0.0 . .
C17 N3 C21 C20 0.0 . .
