#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:27:46 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286198 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569620.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_1569620
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_formula_sum            'C23 H18 N2 O2'
_chemical_formula_weight         353.41
_chemical_name_common            L3
_chemical_name_systematic        L3
_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                 106.626(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.072(2)
_cell_length_b                   5.7457(13)
_cell_length_c                   22.182(4)
_cell_measurement_reflns_used    1110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7160
_cell_measurement_theta_min      3.6650
_cell_volume                     1840.6(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.802
_diffrn_reflns_theta_min         2.817
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1634
_reflns_number_total             4174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sm00638g2.cif
_cod_data_source_block           L3
_cod_depositor_comments
'Adding full bibliography for 1569618--1569621.cif.'
_cod_original_cell_volume        1840.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1569620
_shelx_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
N24 N 0.86067(17) 1.3136(5) 0.32669(12) 0.0530(7) Uani 1 1 d . . . . .
H24 H 0.908205 1.223481 0.335220 0.064 Uiso 1 1 calc R U . . .
N9 N 0.69792(16) 0.8204(5) 0.50550(12) 0.0512(7) Uani 1 1 d . . . . .
N2 N 0.86052(16) 0.5537(5) 0.53062(11) 0.0481(7) Uani 1 1 d . . . . .
O27 O 0.73076(18) 1.4172(5) 0.34556(13) 0.0841(9) Uani 1 1 d . . . . .
C8 C 0.76421(19) 0.8661(6) 0.47602(13) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.7974(2) 0.5176(6) 0.56117(14) 0.0451(8) Uani 1 1 d . . . . .
C10 C 0.71283(19) 0.6460(6) 0.54549(14) 0.0465(8) Uani 1 1 d . . . . .
C3 C 0.8438(2) 0.7255(6) 0.48685(14) 0.0461(8) Uani 1 1 d . . . . .
C11 C 0.82196(19) 0.3441(6) 0.61239(14) 0.0474(8) Uani 1 1 d . . . . .
C12 C 0.8740(2) 0.1501(6) 0.60719(15) 0.0537(9) Uani 1 1 d . . . . .
H12 H 0.892100 0.128886 0.570864 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6346(2) 0.5896(6) 0.57112(14) 0.0506(8) Uani 1 1 d . . . . .
C6 C 0.8149(2) 1.0968(6) 0.40171(14) 0.0503(8) Uani 1 1 d . . . . .
C7 C 0.7513(2) 1.0515(6) 0.43340(14) 0.0502(8) Uani 1 1 d . . . . .
H7 H 0.698858 1.144599 0.426590 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7977(2) 1.2921(7) 0.35607(16) 0.0570(9) Uani 1 1 d . . . . .
C4 C 0.9084(2) 0.7737(7) 0.45329(16) 0.0596(10) Uani 1 1 d . . . . .
H4 H 0.961073 0.682074 0.459427 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5916(2) 0.3755(7) 0.56030(16) 0.0607(10) Uani 1 1 d . . . . .
H22 H 0.614694 0.260379 0.539428 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8936(2) 0.9523(7) 0.41246(15) 0.0596(10) Uani 1 1 d . . . . .
H5 H 0.936623 0.981624 0.390584 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7983(2) 0.3748(7) 0.66766(15) 0.0624(10) Uani 1 1 d . . . . .
H16 H 0.764507 0.505173 0.672588 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5990(2) 0.7567(7) 0.60211(16) 0.0648(10) Uani 1 1 d . . . . .
H18 H 0.626327 0.903257 0.608805 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8993(2) -0.0121(7) 0.65496(18) 0.0675(10) Uani 1 1 d . . . . .
H13 H 0.933138 -0.143071 0.650508 0.081 Uiso 1 1 calc R U . . .
C21 C 0.5143(2) 0.3312(7) 0.58039(18) 0.0723(11) Uani 1 1 d . . . . .
H21 H 0.484969 0.187419 0.572139 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8741(2) 0.0216(8) 0.70913(19) 0.0758(12) Uani 1 1 d . . . . .
H14 H 0.890919 -0.087068 0.741487 0.091 Uiso 1 1 calc R U . . .
C15 C 0.8245(3) 0.2131(8) 0.71567(17) 0.0738(12) Uani 1 1 d . . . . .
H15 H 0.808162 0.235438 0.752636 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4809(3) 0.4971(9) 0.61221(19) 0.0796(14) Uani 1 1 d . . . . .
H20 H 0.429545 0.466043 0.626223 0.096 Uiso 1 1 calc R U . . .
C19 C 0.5237(3) 0.7097(9) 0.62332(19) 0.0812(13) Uani 1 1 d . . . . .
H19 H 0.501574 0.822841 0.645330 0.097 Uiso 1 1 calc R U . . .
C25 C 0.8486(3) 1.4913(8) 0.27980(19) 0.0913(14) Uani 1 1 d . . . . .
H25A H 0.789010 1.472278 0.248685 0.110 Uiso 1 1 calc R U . . .
H25B H 0.849643 1.642963 0.299222 0.110 Uiso 1 1 calc R U . . .
C26 C 0.9205(3) 1.4786(11) 0.2499(2) 0.148(3) Uani 1 1 d . . . . .
H26A H 0.910908 1.596363 0.217939 0.222 Uiso 1 1 calc R U . . .
H26B H 0.919727 1.327971 0.230997 0.222 Uiso 1 1 calc R U . . .
H26C H 0.979284 1.502904 0.280495 0.222 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
C23 N24 C25 118.2(3) . . ?
C10 N9 C8 117.5(3) . . ?
C1 N2 C3 117.6(2) . . ?
N9 C8 C7 119.3(3) . . ?
N9 C8 C3 120.7(3) . . ?
C7 C8 C3 119.9(3) . . ?
N2 C1 C10 120.9(3) . . ?
N2 C1 C11 115.9(3) . . ?
C10 C1 C11 123.1(3) . . ?
N9 C10 C1 121.8(3) . . ?
N9 C10 C17 115.1(3) . . ?
C1 C10 C17 123.1(3) . . ?
N2 C3 C8 121.0(3) . . ?
N2 C3 C4 120.3(3) . . ?
C8 C3 C4 118.6(3) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C1 121.6(3) . . ?
C12 C11 C1 120.1(3) . . ?
C13 C12 C11 121.2(3) . . ?
C18 C17 C22 118.7(3) . . ?
C18 C17 C10 120.3(3) . . ?
C22 C17 C10 120.8(3) . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 C23 119.0(3) . . ?
C5 C6 C23 122.3(3) . . ?
C6 C7 C8 120.6(3) . . ?
O27 C23 N24 122.4(3) . . ?
O27 C23 C6 123.8(3) . . ?
N24 C23 C6 113.8(3) . . ?
C5 C4 C3 119.9(3) . . ?
C17 C22 C21 120.3(4) . . ?
C4 C5 C6 122.1(3) . . ?
C11 C16 C15 120.5(4) . . ?
C19 C18 C17 120.8(4) . . ?
C14 C13 C12 119.4(4) . . ?
C20 C21 C22 120.4(4) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C15 C16 120.4(4) . . ?
C21 C20 C19 119.4(4) . . ?
C20 C19 C18 120.4(4) . . ?
C26 C25 N24 110.3(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
N24 C23 1.302(4) . ?
N24 C25 1.432(4) . ?
N9 C10 1.314(4) . ?
N9 C8 1.367(4) . ?
N2 C1 1.333(3) . ?
N2 C3 1.357(4) . ?
O27 C23 1.206(4) . ?
C8 C7 1.400(4) . ?
C8 C3 1.408(4) . ?
C1 C10 1.426(4) . ?
C1 C11 1.477(4) . ?
C10 C17 1.485(4) . ?
C3 C4 1.412(4) . ?
C11 C16 1.382(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.381(4) . ?
C17 C18 1.375(4) . ?
C17 C22 1.379(5) . ?
C6 C7 1.366(4) . ?
C6 C5 1.411(4) . ?
C6 C23 1.484(4) . ?
C4 C5 1.345(4) . ?
C22 C21 1.385(4) . ?
C16 C15 1.383(5) . ?
C18 C19 1.375(5) . ?
C13 C14 1.374(5) . ?
C21 C20 1.365(5) . ?
C14 C15 1.361(5) . ?
C20 C19 1.370(6) . ?
C25 C26 1.425(5) . ?
