#------------------------------------------------------------------------------
#$Date: 2025-07-10 14:18:13 +0300 (Thu, 10 Jul 2025) $
#$Revision: 301209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569621.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_1569621
loop_
_publ_author_name
'De, Sagnik'
'Das, Gopal'
_publ_section_title
;
 Surfactant-induced disaggregation of a quinoxaline AIEgen scaffold:
 aggregation aptitude in the solid and solution states.
;
_journal_issue                   32
_journal_name_full               'Soft matter'
_journal_page_first              6116
_journal_page_last               6121
_journal_paper_doi               10.1039/d3sm00638g
_journal_volume                  19
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C27 H18 N2 O'
_chemical_formula_sum            'C27 H18 N2 O'
_chemical_formula_weight         386.43
_chemical_name_common            L5
_chemical_name_systematic        L5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8045(12)
_cell_length_b                   6.1470(5)
_cell_length_c                   22.9263(19)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.74
_cell_volume                     1992.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49877
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.465
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_recrystallization_method 'Slow Evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0062(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+1.4937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2257
_reflns_number_total             3509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sm00638g2.cif
_cod_data_source_block           L5
_cod_depositor_comments
;
Adding full bibliography for 1569618--1569621.cif.

2025-07-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H72 N8 O4'
_cod_original_formula_weight         1545.73
_cod_original_formula_moiety         'C108 H72 N8 O4'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569621
_shelxl_version_number           2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.23941(19) 0.9352(5) 0.60818(12) 0.0689(8) Uani 1 1 d . . . . .
N2 N 0.29989(18) 0.3144(5) 0.48187(13) 0.0486(8) Uani 1 1 d . . . . .
N1 N 0.13329(19) 0.0647(5) 0.45730(12) 0.0474(7) Uani 1 1 d . . . . .
C11 C 0.2317(2) 0.3611(6) 0.50907(15) 0.0443(8) Uani 1 1 d . . . . .
C21 C 0.3680(2) 0.0829(6) 0.42409(15) 0.0483(9) Uani 1 1 d . . . . .
C10 C 0.1505(2) 0.2305(5) 0.49883(15) 0.0433(8) Uani 1 1 d . . . . .
C15 C 0.1749(2) -0.1404(6) 0.38063(15) 0.0457(9) Uani 1 1 d . . . . .
C14 C 0.1984(2) 0.0265(5) 0.42971(15) 0.0447(8) Uani 1 1 d . . . . .
C13 C 0.2860(2) 0.1452(6) 0.44521(15) 0.0461(9) Uani 1 1 d . . . . .
C8 C 0.1795(2) 0.5841(6) 0.57900(15) 0.0465(9) Uani 1 1 d . . . . .
C12 C 0.2443(2) 0.5399(6) 0.54851(15) 0.0478(9) Uani 1 1 d . . . . .
H12 H 0.296897 0.629121 0.554058 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1515(2) 0.7922(6) 0.67009(15) 0.0482(9) Uani 1 1 d . . . . .
C00D C 0.1002(2) 0.4482(6) 0.57024(15) 0.0499(9) Uani 1 1 d . . . . .
H00D H 0.057338 0.475409 0.591925 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1939(2) 0.7824(6) 0.61841(16) 0.0500(9) Uani 1 1 d . . . . .
C16 C 0.1263(2) -0.3283(6) 0.38693(17) 0.0537(9) Uani 1 1 d . . . . .
H16 H 0.109063 -0.349661 0.422362 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4054(2) -0.1246(7) 0.43469(17) 0.0573(10) Uani 1 1 d . . . . .
H26 H 0.374299 -0.230792 0.450388 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0850(2) 0.2783(6) 0.53075(16) 0.0500(9) Uani 1 1 d . . . . .
H9 H 0.031172 0.192965 0.524761 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1596(3) 0.6231(6) 0.71046(16) 0.0577(10) Uani 1 1 d . . . . .
H2 H 0.187646 0.493485 0.704082 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4138(3) 0.2373(7) 0.39939(17) 0.0614(11) Uani 1 1 d . . . . .
H22 H 0.389262 0.377279 0.391864 0.074 Uiso 1 1 calc R U . . .
C20 C 0.1976(3) -0.1094(7) 0.32661(17) 0.0629(11) Uani 1 1 d . . . . .
H20 H 0.229572 0.015771 0.321308 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4884(3) -0.1749(7) 0.42211(18) 0.0669(11) Uani 1 1 d . . . . .
H25 H 0.513980 -0.313735 0.430258 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1080(3) 0.9824(6) 0.67972(18) 0.0638(11) Uani 1 1 d . . . . .
H6 H 0.102912 1.098845 0.653029 0.077 Uiso 1 1 calc R U . . .
C17 C 0.1031(3) -0.4834(7) 0.3414(2) 0.0665(11) Uani 1 1 d . . . . .
H17 H 0.071588 -0.609595 0.346410 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5332(3) -0.0212(9) 0.39769(19) 0.0716(13) Uani 1 1 d . . . . .
H24 H 0.589144 -0.055674 0.389105 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0724(3) 1.0006(7) 0.72833(19) 0.0706(12) Uani 1 1 d . . . . .
H5 H 0.041232 1.127021 0.733598 0.085 Uiso 1 1 calc R U . . .
C4 C 0.0825(3) 0.8339(7) 0.76891(18) 0.0702(12) Uani 1 1 d . . . . .
H4 H 0.059828 0.848032 0.802447 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1265(3) 0.6442(7) 0.76022(18) 0.0699(12) Uani 1 1 d . . . . .
H3 H 0.133788 0.530521 0.788003 0.084 Uiso 1 1 calc R U . . .
C23 C 0.4959(3) 0.1836(8) 0.38585(19) 0.0728(12) Uani 1 1 d . . . . .
H23 H 0.526062 0.287086 0.368593 0.087 Uiso 1 1 calc R U . . .
C19 C 0.1727(3) -0.2642(8) 0.28042(19) 0.0768(13) Uani 1 1 d . . . . .
H19 H 0.187068 -0.241526 0.244048 0.092 Uiso 1 1 calc R U . . .
C18 C 0.1271(3) -0.4502(8) 0.2886(2) 0.0744(13) Uani 1 1 d . . . . .
H18 H 0.112082 -0.555304 0.258082 0.089 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N2 C11 117.5(3) . . ?
C14 N1 C10 117.0(3) . . ?
N2 C11 C12 119.1(3) . . ?
N2 C11 C10 121.0(3) . . ?
C12 C11 C10 120.0(3) . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C13 120.3(3) . . ?
C22 C21 C13 120.3(3) . . ?
N1 C10 C11 121.0(3) . . ?
N1 C10 C9 120.2(3) . . ?
C11 C10 C9 118.7(3) . . ?
C20 C15 C16 118.4(3) . . ?
C20 C15 C14 121.1(3) . . ?
C16 C15 C14 120.5(3) . . ?
N1 C14 C13 121.6(3) . . ?
N1 C14 C15 116.4(3) . . ?
C13 C14 C15 122.0(3) . . ?
N2 C13 C14 121.3(3) . . ?
N2 C13 C21 115.1(3) . . ?
C14 C13 C21 123.6(3) . . ?
C12 C8 C00D 119.4(3) . . ?
C12 C8 C7 118.3(3) . . ?
C00D C8 C7 122.3(3) . . ?
C8 C12 C11 120.4(3) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 122.0(3) . . ?
C6 C1 C7 119.0(3) . . ?
C9 C00D C8 121.2(3) . . ?
O1 C7 C8 120.0(3) . . ?
O1 C7 C1 120.4(3) . . ?
C8 C7 C1 119.6(3) . . ?
C17 C16 C15 121.0(4) . . ?
C25 C26 C21 120.3(4) . . ?
C00D C9 C10 120.3(3) . . ?
C3 C2 C1 120.4(4) . . ?
C23 C22 C21 120.0(4) . . ?
C15 C20 C19 120.4(4) . . ?
C24 C25 C26 120.2(4) . . ?
C5 C6 C1 120.5(4) . . ?
C18 C17 C16 119.5(4) . . ?
C25 C24 C23 120.0(4) . . ?
C4 C5 C6 120.2(4) . . ?
C5 C4 C3 119.9(4) . . ?
C2 C3 C4 120.0(4) . . ?
C24 C23 C22 120.4(4) . . ?
C18 C19 C20 119.8(4) . . ?
C17 C18 C19 120.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.218(4) . ?
N2 C13 1.314(4) . ?
N2 C11 1.365(4) . ?
N1 C14 1.322(4) . ?
N1 C10 1.366(4) . ?
C11 C12 1.400(5) . ?
C11 C10 1.407(5) . ?
C21 C26 1.383(5) . ?
C21 C22 1.381(5) . ?
C21 C13 1.485(4) . ?
C10 C9 1.407(4) . ?
C15 C20 1.389(5) . ?
C15 C16 1.391(5) . ?
C15 C14 1.486(5) . ?
C14 C13 1.437(5) . ?
C8 C12 1.371(4) . ?
C8 C00D 1.406(5) . ?
C8 C7 1.495(5) . ?
C1 C2 1.373(5) . ?
C1 C6 1.384(5) . ?
C1 C7 1.497(5) . ?
C00D C9 1.357(5) . ?
C16 C17 1.380(5) . ?
C26 C25 1.379(5) . ?
C2 C3 1.374(5) . ?
C22 C23 1.382(5) . ?
C20 C19 1.390(5) . ?
C25 C24 1.366(6) . ?
C6 C5 1.371(5) . ?
C17 C18 1.372(6) . ?
C24 C23 1.369(6) . ?
C5 C4 1.362(6) . ?
C4 C3 1.378(6) . ?
C19 C18 1.369(6) . ?
