#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:22:43 +0300 (Fri, 05 May 2023) $
#$Revision: 283316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712125.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_7712125
loop_
_publ_author_name
'Dong, Pan-Pan'
'Liu, Yuan-Yuan'
'Peng, Qiu-Chen'
'Li, Hai-Yang'
'Li, Kai'
'Zang, Shuang-Quan'
'Tang, Ben Zhong'
_publ_section_title
;
 Luminescent MOFs constructed by using butterfly-like AIE ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1913
_journal_page_last               1918
_journal_paper_doi               10.1039/d2dt03382h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C28 H16 N4 O4'
_chemical_formula_sum            'C28 H16 N4 O4'
_chemical_formula_weight         472.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-09 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.712(7)
_cell_angle_beta                 113.415(6)
_cell_angle_gamma                100.779(7)
_cell_formula_units_Z            2
_cell_length_a                   9.7538(16)
_cell_length_b                   11.407(2)
_cell_length_c                   11.4194(19)
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.277
_cell_measurement_theta_min      2.296
_cell_volume                     1074.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28784
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         1.937
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0422
_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)+(0.0378P)²+0.2652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3413
_reflns_number_total             4938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03382h2.cif
_cod_data_source_block           ONP-2
_cod_depositor_comments
'Adding full bibliography for 7712121--7712125.cif.'
_cod_original_cell_volume        1074.8(3)
_cod_database_code               7712125
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.60819(13) 0.37843(12) 0.55346(12) 0.0538(3) Uani 1 1 d . . . . .
O2 O 0.13454(12) 0.39887(11) 0.54499(11) 0.0460(3) Uani 1 1 d . . . . .
O3 O 0.22856(15) 0.17309(12) 0.89613(13) 0.0562(3) Uani 1 1 d . . . . .
O4 O 0.44587(15) -0.03044(11) 0.65068(12) 0.0563(3) Uani 1 1 d . . . . .
N1 N 0.37363(15) 0.38526(13) 0.55666(12) 0.0405(3) Uani 1 1 d . . . . .
N2 N 0.33916(16) 0.07598(13) 0.77348(14) 0.0458(3) Uani 1 1 d . . . . .
N3 N 0.22087(18) 0.27738(16) 0.27419(14) 0.0586(4) Uani 1 1 d . . . . .
N4 N 0.0444(2) -0.09556(16) 0.58355(18) 0.0683(5) Uani 1 1 d . . . . .
C1 C 0.67161(18) 0.32354(16) 0.65046(16) 0.0404(4) Uani 1 1 d . . . . .
C2 C 0.82708(19) 0.39210(17) 0.74854(18) 0.0478(4) Uani 1 1 d . . . . .
H2 H 0.878109 0.468836 0.747067 0.057 Uiso 1 1 calc R . . . .
C3 C 0.90281(19) 0.34503(18) 0.84626(18) 0.0498(4) Uani 1 1 d . . . . .
H3 H 1.006158 0.390376 0.911650 0.060 Uiso 1 1 calc R . . . .
C4 C 0.82710(18) 0.22843(17) 0.85008(16) 0.0434(4) Uani 1 1 d . . . . .
C5 C 0.66959(18) 0.16037(15) 0.74848(16) 0.0403(4) Uani 1 1 d . . . . .
C6 C 0.5974(2) 0.04477(16) 0.75639(17) 0.0475(4) Uani 1 1 d . . . . .
C7 C 0.6720(2) 0.00046(19) 0.8565(2) 0.0595(5) Uani 1 1 d . . . . .
H7 H 0.619909 -0.075095 0.859331 0.071 Uiso 1 1 calc R . . . .
C8 C 0.8273(2) 0.0684(2) 0.9554(2) 0.0636(5) Uani 1 1 d . . . . .
H8 H 0.878491 0.037512 1.023498 0.076 Uiso 1 1 calc R . . . .
C9 C 0.9037(2) 0.1793(2) 0.95234(18) 0.0568(5) Uani 1 1 d . . . . .
H9 H 1.007297 0.223429 1.017986 0.068 Uiso 1 1 calc R . . . .
C10 C 0.3193(2) -0.01598(15) 0.66783(17) 0.0467(4) Uani 1 1 d . . . . .
C11 C 0.1722(2) -0.10125(17) 0.5708(2) 0.0586(5) Uani 1 1 d . . . . .
H11 H 0.163607 -0.162890 0.496167 0.070 Uiso 1 1 calc R . . . .
C12 C 0.2096(2) 0.08072(16) 0.78370(18) 0.0480(4) Uani 1 1 d . . . . .
C13 C 0.0633(2) -0.0038(2) 0.6923(2) 0.0625(5) Uani 1 1 d . . . . .
H13 H -0.023381 0.002519 0.705695 0.075 Uiso 1 1 calc R . . . .
C14 C 0.25638(18) 0.29731(16) 0.89579(16) 0.0414(4) Uani 1 1 d . . . . .
C15 C 0.31933(19) 0.39192(18) 1.02430(17) 0.0490(4) Uani 1 1 d . . . . .
H15 H 0.342577 0.369711 1.101682 0.059 Uiso 1 1 calc R . . . .
C16 C 0.22049(17) 0.32621(15) 0.78033(15) 0.0394(4) Uani 1 1 d . . . . .
H16 H 0.179511 0.262106 0.696548 0.047 Uiso 1 1 calc R . . . .
C17 C 0.34593(18) 0.51631(18) 1.03435(16) 0.0482(4) Uani 1 1 d . . . . .
H17 H 0.388329 0.578855 1.119381 0.058 Uiso 1 1 calc R . . . .
C18 C 0.24628(17) 0.45479(15) 0.78937(15) 0.0380(3) Uani 1 1 d . . . . .
C19 C 0.31027(17) 0.55210(16) 0.91790(16) 0.0424(4) Uani 1 1 d . . . . .
C20 C 0.3382(2) 0.68095(17) 0.92535(19) 0.0525(4) Uani 1 1 d . . . . .
H20 H 0.381347 0.744992 1.009500 0.063 Uiso 1 1 calc R . . . .
C21 C 0.3028(2) 0.71226(18) 0.8115(2) 0.0578(5) Uani 1 1 d . . . . .
H21 H 0.321905 0.797198 0.818216 0.069 Uiso 1 1 calc R . . . .
C22 C 0.2379(2) 0.61719(17) 0.68425(19) 0.0529(4) Uani 1 1 d . . . . .
H22 H 0.212864 0.638648 0.606304 0.063 Uiso 1 1 calc R . . . .
C23 C 0.21129(17) 0.49300(16) 0.67485(16) 0.0418(4) Uani 1 1 d . . . . .
C24 C 0.22237(18) 0.36529(14) 0.48385(15) 0.0378(3) Uani 1 1 d . . . . .
C25 C 0.1443(2) 0.30993(16) 0.34279(16) 0.0470(4) Uani 1 1 d . . . . .
H25 H 0.036564 0.295685 0.296176 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3751(2) 0.29913(18) 0.34665(18) 0.0539(4) Uani 1 1 d . . . . .
H26 H 0.433874 0.278798 0.302207 0.065 Uiso 1 1 calc R . . . .
C27 C 0.44754(18) 0.35086(16) 0.48516(16) 0.0414(4) Uani 1 1 d . . . . .
C28 C 0.59261(18) 0.21033(16) 0.64809(15) 0.0410(4) Uani 1 1 d . . . . .
H28 H 0.489459 0.166662 0.581263 0.049 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 O1 C1 119.31(12) . . ?
C24 O2 C23 118.47(12) . . ?
C12 O3 C14 116.93(12) . . ?
C10 O4 C6 118.15(13) . . ?
C24 N1 C27 114.90(13) . . ?
C10 N2 C12 115.55(15) . . ?
C25 N3 C26 116.81(15) . . ?
C11 N4 C13 117.11(17) . . ?
O1 C1 C2 114.12(15) . . ?
C28 C1 O1 123.39(14) . . ?
C28 C1 C2 122.44(15) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.16(16) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.21(16) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.37(15) . . ?
C3 C4 C9 121.79(16) . . ?
C9 C4 C5 119.84(17) . . ?
C6 C5 C4 116.71(15) . . ?
C28 C5 C4 119.79(15) . . ?
C28 C5 C6 123.49(15) . . ?
O4 C6 C5 118.11(15) . . ?
C7 C6 O4 119.26(17) . . ?
C7 C6 C5 122.51(17) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.03(19) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.24(18) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.65(18) . . ?
C8 C9 H9 119.7 . . ?
O4 C10 C11 117.45(16) . . ?
N2 C10 O4 119.80(15) . . ?
N2 C10 C11 122.76(18) . . ?
N4 C11 C10 120.71(18) . . ?
N4 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N2 C12 O3 116.44(15) . . ?
N2 C12 C13 123.31(18) . . ?
C13 C12 O3 120.19(17) . . ?
N4 C13 C12 120.52(19) . . ?
N4 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O3 C14 C15 114.84(14) . . ?
C16 C14 O3 123.19(14) . . ?
C16 C14 C15 121.93(16) . . ?
C14 C15 H15 120.3 . . ?
C17 C15 C14 119.42(16) . . ?
C17 C15 H15 120.3 . . ?
C14 C16 H16 120.4 . . ?
C14 C16 C18 119.15(14) . . ?
C18 C16 H16 120.4 . . ?
C15 C17 H17 119.4 . . ?
C15 C17 C19 121.21(15) . . ?
C19 C17 H17 119.4 . . ?
C16 C18 C19 120.02(15) . . ?
C23 C18 C16 122.86(14) . . ?
C23 C18 C19 117.12(15) . . ?
C17 C19 C18 118.26(16) . . ?
C17 C19 C20 122.48(15) . . ?
C20 C19 C18 119.25(16) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.06(16) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.18(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.75(18) . . ?
C23 C22 H22 120.1 . . ?
O2 C23 C18 118.63(14) . . ?
C22 C23 O2 118.54(15) . . ?
C22 C23 C18 122.63(16) . . ?
O2 C24 C25 116.68(14) . . ?
N1 C24 O2 120.49(13) . . ?
N1 C24 C25 122.83(15) . . ?
N3 C25 C24 120.99(15) . . ?
N3 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
N3 C26 H26 119.6 . . ?
N3 C26 C27 120.77(16) . . ?
C27 C26 H26 119.6 . . ?
N1 C27 O1 118.12(14) . . ?
N1 C27 C26 123.66(15) . . ?
C26 C27 O1 118.00(15) . . ?
C1 C28 C5 119.02(15) . . ?
C1 C28 H28 120.5 . . ?
C5 C28 H28 120.5 . . ?
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 C1 1.3894(18) . ?
O1 C27 1.3750(19) . ?
O2 C23 1.4052(18) . ?
O2 C24 1.3562(18) . ?
O3 C12 1.375(2) . ?
O3 C14 1.393(2) . ?
O4 C6 1.412(2) . ?
O4 C10 1.357(2) . ?
N1 C24 1.3151(19) . ?
N1 C27 1.327(2) . ?
N2 C10 1.316(2) . ?
N2 C12 1.324(2) . ?
N3 C25 1.319(2) . ?
N3 C26 1.335(2) . ?
N4 C11 1.323(3) . ?
N4 C13 1.342(3) . ?
C1 C2 1.399(2) . ?
C1 C28 1.363(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.415(2) . ?
C4 C5 1.421(2) . ?
C4 C9 1.418(2) . ?
C5 C6 1.415(2) . ?
C5 C28 1.410(2) . ?
C6 C7 1.357(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(2) . ?
C14 C16 1.361(2) . ?
C15 H15 0.9300 . ?
C15 C17 1.362(3) . ?
C16 H16 0.9300 . ?
C16 C18 1.412(2) . ?
C17 H17 0.9300 . ?
C17 C19 1.414(2) . ?
C18 C19 1.420(2) . ?
C18 C23 1.410(2) . ?
C19 C20 1.419(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(2) . ?
C24 C25 1.392(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.365(2) . ?
C28 H28 0.9300 . ?
