Luminescent MOFs constructed by using butterfly-like AIE ligands.
Dong, Pan-Pan; Liu, Yuan-Yuan; Peng, Qiu-Chen; Li, Hai-Yang; Li, Kai; Zang, Shuang-Quan; Tang, Ben Zhong; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1913–1918; doi:10.1039/d2dt03382h

data_7712121
_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             2023-01-05
_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                77.628(3)
_cell_angle_beta                 88.737(3)
_cell_angle_gamma                71.633(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6216(3)
_cell_length_b                   11.7920(5)
_cell_length_c                   13.0678(4)
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.7910
_cell_measurement_theta_min      3.4660
_cell_volume                     1087.43(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 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      200.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      0.00  29.00   0.50    0.50    --    0.00 -57.00 -30.00   58
  2  \w    -89.00 -11.00   0.50    0.50    --    0.00 -57.00 -30.00  156
  3  \w     40.00  66.00   0.50    0.50    --    0.00  57.00   0.00   52
  4  \w    -19.00   7.00   0.50    0.50    --    0.00  38.00-150.00   52
  5  \w     36.00  88.00   0.50    0.50    --    0.00  38.00-150.00  104
  6  \w    -25.00   0.00   0.50    0.50    --    0.00  57.00   0.00   50
  7  \w     69.00 120.00   0.50    4.50    --   97.60  45.00   0.00  102
  8  \w      8.00 134.00   0.50    4.50    --   97.60 -82.00 -90.00  252
  9  \w     85.00 183.00   0.50    4.50    --   97.60  45.00 -90.00  196
 10  \w     88.00 127.00   0.50    4.50    --   97.60 -61.00 -90.00   78
 11  \w     12.00  90.00   0.50    4.50    --   97.60 -61.00  60.00  156
 12  \w     94.00 124.00   0.50    4.50    --   97.60 -61.00  60.00   60
 13  \w     82.00 123.00   0.50    4.50    --   97.60 -82.00 120.00   82
 14  \w     73.00 123.00   0.50    4.50    --   97.60 -82.00-180.00  100
 15  \w      9.00  68.00   0.50    4.50    --   97.60 -82.00-180.00  118
 16  \w     80.00 105.00   0.50    4.50    --   97.60 -61.00 120.00   50
 17  \w    114.00 182.00   0.50    4.50    --   97.60  30.00  30.00  136
 18  \w      8.00  53.00   0.50    4.50    --   97.60 -61.00 120.00   90
 19  \w    124.00 187.00   0.50    4.50    --   97.60  45.00   0.00  126
 20  \w     11.00 133.00   0.50    4.50    --   97.60 -82.00  60.00  244
 21  \w    104.00 147.00   0.50    4.50    --   97.60  82.00-120.00   86
 22  \w     48.00 135.00   0.50    4.50    --   97.60 -82.00-150.00  174
 23  \w     68.00  93.00   0.50    4.50    --   97.60 -82.00  30.00   50
 24  \w     76.00 181.00   0.50    4.50    --   97.60  45.00 -30.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10319
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.109
_diffrn_reflns_theta_min         3.467
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0047(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0597
_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/[\s^2^(Fo^2^)+(0.1070P)^2^+0.1921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3299
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03382h2.cif
_cod_data_source_block           ONP-3
_cod_depositor_comments
'Adding full bibliography for 7712121--7712125.cif.'
_cod_database_code               7712121
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28)
;
_shelx_res_checksum              31371
_shelx_hkl_checksum              46900
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;