#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/04/7120425.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_7120425
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, C6 H6'
_chemical_formula_sum            'C39 H27 N3 O6'
_chemical_formula_weight         633.64
_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                   11.1609(11)
_cell_length_b                   11.1609(11)
_cell_length_c                   42.683(6)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.8
_cell_volume                     4604.5(9)
_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      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0245
_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            17576
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0669
_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)+(0.0229P)²+8.4884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1887
_reflns_number_total             1914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04876a2.cif
_cod_data_source_block           H-Benzene
_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               7120425
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
C1 C 0.4132(2) 0.6022(2) 0.36447(5) 0.0201(5) Uani 1 1 d .
C2 C 0.2678(2) 0.5226(2) 0.36453(5) 0.0195(4) Uani 1 1 d .
C3 C 0.2286(2) 0.3734(2) 0.36799(5) 0.0213(5) Uani 1 1 d .
N1 N 0.35313(18) 0.37403(18) 0.37087(4) 0.0225(4) Uani 1 1 d .
C4 C 0.4689(2) 0.5055(2) 0.36798(5) 0.0230(5) Uani 1 1 d .
O1 O 0.11540(15) 0.27049(15) 0.36825(4) 0.0275(4) Uani 1 1 d .
O2 O 0.58762(16) 0.53129(16) 0.36848(4) 0.0317(4) Uani 1 1 d .
C5 C 0.3620(2) 0.2490(2) 0.37736(5) 0.0269(5) Uani 1 1 d .
H5 H 0.4504 0.2616 0.3691 0.032 Uiso 1 1 calc R
H5A H 0.2855 0.1688 0.3665 0.032 Uiso 1 1 calc R
C6 C 0.3534(2) 0.2198(2) 0.41214(5) 0.0261(5) Uani 1 1 d .
C7 C 0.2373(2) 0.1062(2) 0.42475(6) 0.0314(6) Uani 1 1 d .
H7 H 0.1629 0.0468 0.4114 0.038 Uiso 1 1 calc R
C8 C 0.2292(3) 0.0788(3) 0.45652(6) 0.0392(6) Uani 1 1 d .
H8 H 0.1498 0.0003 0.4648 0.047 Uiso 1 1 calc R
C9 C 0.3363(3) 0.1655(3) 0.47625(6) 0.0398(6) Uani 1 1 d .
H9 H 0.3305 0.1467 0.4981 0.048 Uiso 1 1 calc R
C10 C 0.4519(3) 0.2800(3) 0.46401(6) 0.0400(6) Uani 1 1 d .
H10 H 0.5252 0.3403 0.4775 0.048 Uiso 1 1 calc R
C11 C 0.4606(3) 0.3062(3) 0.43220(6) 0.0328(6) Uani 1 1 d .
H11 H 0.5406 0.3842 0.4239 0.039 Uiso 1 1 calc R
C12 C 0.1974(3) 0.5598(3) 0.44718(6) 0.0529(8) Uani 1 1 d .
H12 H 0.1040 0.4865 0.4471 0.063 Uiso 1 1 calc R
C13 C 0.2266(3) 0.6958(3) 0.44722(6) 0.0511(8) Uani 1 1 d .
H13 H 0.1532 0.7159 0.4473 0.061 Uiso 1 1 calc R
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 119.8(2) 2_665
C2 C1 C4 131.95(19) 2_665
C2 C1 C4 107.91(18) .
C1 C2 C1 120.2(2) 3_565
C1 C2 C3 131.67(19) 3_565
C1 C2 C3 107.78(18) .
O1 C3 N1 124.72(19) .
O1 C3 C2 129.9(2) .
N1 C3 C2 105.43(17) .
C3 N1 C4 113.27(17) .
C3 N1 C5 123.46(18) .
C4 N1 C5 123.24(18) .
O2 C4 N1 125.35(19) .
O2 C4 C1 129.1(2) .
N1 C4 C1 105.52(17) .
N1 C5 C6 111.18(17) .
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 .
C7 C6 C11 118.7(2) .
C7 C6 C5 120.4(2) .
C11 C6 C5 120.9(2) .
C8 C7 C6 120.6(2) .
C8 C7 H7 119.7 .
C6 C7 H7 119.7 .
C7 C8 C9 120.2(2) .
C7 C8 H8 119.9 .
C9 C8 H8 119.9 .
C8 C9 C10 119.7(2) .
C8 C9 H9 120.2 .
C10 C9 H9 120.2 .
C11 C10 C9 120.0(2) .
C11 C10 H10 120.0 .
C9 C10 H10 120.0 .
C10 C11 C6 120.8(2) .
C10 C11 H11 119.6 .
C6 C11 H11 119.6 .
C13 C12 C13 120.0(3) 2_665
C13 C12 H12 120.0 2_665
C13 C12 H12 120.0 .
C12 C13 C12 120.0(3) 3_565
C12 C13 H13 120.0 3_565
C12 C13 H13 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(3) 2_665
C1 C2 1.407(3) .
C1 C4 1.498(3) .
C2 C1 1.384(3) 3_565
C2 C3 1.502(3) .
C3 O1 1.210(3) .
C3 N1 1.392(3) .
N1 C4 1.393(3) .
N1 C5 1.474(3) .
C4 O2 1.208(3) .
C5 C6 1.512(3) .
C5 H5 0.9900 .
C5 H5A 0.9900 .
C6 C7 1.390(3) .
C6 C11 1.393(3) .
C7 C8 1.383(3) .
C7 H7 0.9500 .
C8 C9 1.385(4) .
C8 H8 0.9500 .
C9 C10 1.386(4) .
C9 H9 0.9500 .
C10 C11 1.383(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.383(4) 2_665
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 C12 1.383(4) 3_565
C13 H13 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 0.4(4) 2_665 3_565
C4 C1 C2 C1 174.12(15) . 3_565
C2 C1 C2 C3 -173.93(14) 2_665 .
C4 C1 C2 C3 -0.2(2) . .
C1 C2 C3 O1 8.9(4) 3_565 .
C1 C2 C3 O1 -177.7(2) . .
C1 C2 C3 N1 -171.4(2) 3_565 .
C1 C2 C3 N1 2.0(2) . .
O1 C3 N1 C4 176.4(2) . .
C2 C3 N1 C4 -3.3(2) . .
O1 C3 N1 C5 -5.5(3) . .
C2 C3 N1 C5 174.81(17) . .
C3 N1 C4 O2 -177.1(2) . .
C5 N1 C4 O2 4.8(3) . .
C3 N1 C4 C1 3.2(2) . .
C5 N1 C4 C1 -174.91(17) . .
C2 C1 C4 O2 -8.7(4) 2_665 .
C2 C1 C4 O2 178.6(2) . .
C2 C1 C4 N1 171.0(2) 2_665 .
C2 C1 C4 N1 -1.7(2) . .
C3 N1 C5 C6 -84.9(2) . .
C4 N1 C5 C6 93.0(2) . .
N1 C5 C6 C7 110.4(2) . .
N1 C5 C6 C11 -69.1(3) . .
C11 C6 C7 C8 -0.6(3) . .
C5 C6 C7 C8 179.8(2) . .
C6 C7 C8 C9 0.7(4) . .
C7 C8 C9 C10 -0.1(4) . .
C8 C9 C10 C11 -0.7(4) . .
C9 C10 C11 C6 0.8(4) . .
C7 C6 C11 C10 -0.1(3) . .
C5 C6 C11 C10 179.4(2) . .
C13 C12 C13 C12 0.2(6) 2_665 3_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139187893
