#------------------------------------------------------------------------------
#$Date: 2017-07-12 04:21:50 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/04/7120428.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_7120428
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 H5 Cl'
_chemical_formula_sum            'C39 H26 Cl N3 O6'
_chemical_formula_weight         668.08
_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                   11.2723(14)
_cell_length_b                   11.2723(14)
_cell_length_c                   42.445(8)
_cell_measurement_reflns_used    24244
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.1
_cell_volume                     4670.7(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      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            21361
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2393
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0907
_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)+(0.0649P)²+8.2932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                2231
_reflns_number_total             2393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc04876a2.cif
_cod_data_source_block           H-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               7120428
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 0.5067(3) 0.4681(3) 0.13144(6) 0.0308(6) Uani 1 1 d . . .
N1 N 0.3759(2) 0.3533(2) 0.12909(5) 0.0306(5) Uani 1 1 d . . .
C2 C 0.3751(3) 0.2293(3) 0.13158(6) 0.0283(6) Uani 1 1 d . . .
C3 C 0.5239(2) 0.2682(3) 0.13438(5) 0.0256(5) Uani 1 1 d . . .
C4 C 0.6033(3) 0.4122(2) 0.13444(5) 0.0256(5) Uani 1 1 d . . .
O1 O 0.5322(2) 0.58543(19) 0.13116(5) 0.0398(5) Uani 1 1 d . . .
O2 O 0.27348(18) 0.11751(19) 0.13152(4) 0.0353(5) Uani 1 1 d . . .
C5 C 0.2513(3) 0.3615(3) 0.12328(7) 0.0345(6) Uani 1 1 d . . .
H5 H 0.2641 0.4490 0.1317 0.041 Uiso 1 1 calc R . .
H5A H 0.1729 0.2856 0.1344 0.041 Uiso 1 1 calc R . .
C6 C 0.2201(3) 0.3526(3) 0.08840(7) 0.0353(6) Uani 1 1 d . . .
C7 C 0.3009(3) 0.4613(3) 0.06829(8) 0.0461(8) Uani 1 1 d . . .
H7 H 0.3747 0.5432 0.0767 0.055 Uiso 1 1 calc R . .
C8 C 0.2743(4) 0.4511(4) 0.03609(8) 0.0553(9) Uani 1 1 d . . .
H8 H 0.3309 0.5252 0.0226 0.066 Uiso 1 1 calc R . .
C9 C 0.1667(4) 0.3342(4) 0.02384(8) 0.0584(9) Uani 1 1 d . . .
H9 H 0.1476 0.3279 0.0019 0.070 Uiso 1 1 calc R . .
C10 C 0.0862(4) 0.2258(4) 0.04349(9) 0.0620(10) Uani 1 1 d . . .
H10 H 0.0120 0.1446 0.0350 0.074 Uiso 1 1 calc R . .
C11 C 0.1129(3) 0.2347(3) 0.07568(8) 0.0485(8) Uani 1 1 d . . .
H11 H 0.0571 0.1593 0.0890 0.058 Uiso 1 1 calc R . .
Cl1 Cl 0.6482(4) 0.5479(3) 0.05610(7) 0.0690(9) Uani 0.33 1 d P A -1
C12 C 0.6702(9) 0.4073(8) 0.05289(14) 0.0538(13) Uani 0.33 1 d PGU A -1
C13 C 0.5590(7) 0.2748(9) 0.05335(16) 0.0542(13) Uani 0.33 1 d PGU A -1
H13 H 0.4684 0.2602 0.0540 0.065 Uiso 0.33 1 calc PR A -1
C14 C 0.5803(8) 0.1635(7) 0.0528(2) 0.0550(13) Uani 0.33 1 d PGU A -1
H14 H 0.5043 0.0729 0.0531 0.066 Uiso 0.33 1 calc PR A -1
C15 C 0.7128(9) 0.1848(8) 0.05187(17) 0.0545(13) Uani 0.33 1 d PGU A -1
H15 H 0.7274 0.1088 0.0515 0.065 Uiso 0.33 1 calc PR A -1
C16 C 0.8241(7) 0.3174(9) 0.05141(18) 0.0546(13) Uani 0.33 1 d PGU A -1
H16 H 0.9146 0.3320 0.0507 0.065 Uiso 0.33 1 calc PR A -1
C17 C 0.8028(8) 0.4287(7) 0.0519(2) 0.0542(13) Uani 0.33 1 d PGU A -1
H17 H 0.8788 0.5193 0.0516 0.065 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'
Cl Cl 0.1484 0.1585 '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
O1 C1 N1 125.3(2) .
O1 C1 C4 129.2(2) .
N1 C1 C4 105.5(2) .
C1 N1 C2 113.4(2) .
C1 N1 C5 123.5(2) .
C2 N1 C5 123.1(2) .
O2 C2 N1 125.0(2) .
O2 C2 C3 129.7(2) .
N1 C2 C3 105.4(2) .
C4 C3 C4 119.8(2) 2_655
C4 C3 C2 132.2(2) 2_655
C4 C3 C2 107.9(2) .
C3 C4 C3 120.2(2) 3_665
C3 C4 C1 131.7(2) 3_665
C3 C4 C1 107.8(2) .
N1 C5 C6 110.9(2) .
C11 C6 C7 118.6(3) .
C11 C6 C5 120.5(3) .
C7 C6 C5 120.8(3) .
C8 C7 C6 120.6(3) .
C9 C8 C7 120.2(3) .
C8 C9 C10 119.7(3) .
C9 C10 C11 120.4(3) .
C6 C11 C10 120.4(3) .
C13 C12 C17 120.0 .
C13 C12 Cl1 121.3(5) .
C17 C12 Cl1 118.6(5) .
C14 C13 C12 120.0 .
C15 C14 C13 120.0 .
C14 C15 C16 120.0 .
C15 C16 C17 120.0 .
C16 C17 C12 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.205(3) .
C1 N1 1.397(3) .
C1 C4 1.511(3) .
N1 C2 1.396(3) .
N1 C5 1.473(3) .
C2 O2 1.207(3) .
C2 C3 1.512(3) .
C3 C4 1.379(3) 2_655
C3 C4 1.408(3) .
C4 C3 1.379(3) 3_665
C5 C6 1.513(4) .
C6 C11 1.383(4) .
C6 C7 1.394(4) .
C7 C8 1.392(5) .
C8 C9 1.370(5) .
C9 C10 1.380(5) .
C10 C11 1.392(5) .
Cl1 C12 1.727(6) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 C14 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
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
O1 C1 N1 C2 -177.1(3) . .
C4 C1 N1 C2 2.6(3) . .
O1 C1 N1 C5 5.3(4) . .
C4 C1 N1 C5 -175.0(2) . .
C1 N1 C2 O2 176.8(2) . .
C5 N1 C2 O2 -5.5(4) . .
C1 N1 C2 C3 -2.9(3) . .
C5 N1 C2 C3 174.8(2) . .
O2 C2 C3 C4 7.5(5) . 2_655
N1 C2 C3 C4 -172.8(3) . 2_655
O2 C2 C3 C4 -177.8(3) . .
N1 C2 C3 C4 1.9(3) . .
C4 C3 C4 C3 0.4(5) 2_655 3_665
C2 C3 C4 C3 -175.11(17) . 3_665
C4 C3 C4 C1 175.06(18) 2_655 .
C2 C3 C4 C1 -0.4(3) . .
O1 C1 C4 C3 -7.7(5) . 3_665
N1 C1 C4 C3 172.6(3) . 3_665
O1 C1 C4 C3 178.4(3) . .
N1 C1 C4 C3 -1.2(3) . .
C1 N1 C5 C6 92.7(3) . .
C2 N1 C5 C6 -84.7(3) . .
N1 C5 C6 C11 106.3(3) . .
N1 C5 C6 C7 -71.8(3) . .
C11 C6 C7 C8 -0.2(4) . .
C5 C6 C7 C8 178.0(3) . .
C6 C7 C8 C9 1.0(5) . .
C7 C8 C9 C10 -1.1(6) . .
C8 C9 C10 C11 0.5(6) . .
C7 C6 C11 C10 -0.4(5) . .
C5 C6 C11 C10 -178.6(3) . .
C9 C10 C11 C6 0.3(6) . .
C17 C12 C13 C14 0.0 . .
Cl1 C12 C13 C14 -175.7(5) . .
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 175.8(5) . .
