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_7712124
_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         '0.5(C112 H64 Cu4 I4 N16 O16), 2(C2 H3 N)'
_chemical_formula_sum            'C60 H38 Cu2 I2 N10 O8'
_chemical_formula_weight         1407.88
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-09
_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                90
_cell_angle_beta                 97.791(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4836(4)
_cell_length_b                   13.4881(4)
_cell_length_c                   19.6808(5)
_cell_measurement_reflns_used    4503
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      70.3700
_cell_measurement_theta_min      4.5420
_cell_volume                     2757.25(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_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  26.00   0.50    1.00    --    0.00 -38.00 120.00   52
  2  \w    -48.00 -21.00   0.50    1.00    --    0.00 -38.00-150.00   54
  3  \w    -89.00 -24.00   0.50    1.00    --    0.00 -38.00 120.00  130
  4  \w    -27.00  78.00   0.50    1.00    --    0.00  38.00  30.00  210
  5  \w     71.00 134.00   0.50   10.00    --   98.20  45.00 -30.00  126
  6  \w     91.00 176.00   0.50   10.00    --   98.20  45.00  90.00  170
  7  \w     15.00  40.00   0.50   10.00    --   98.20 -77.00-120.00   50
  8  \w     95.00 188.00   0.50   10.00    --   98.20  45.00  60.00  186
  9  \w     76.00 187.00   0.50   10.00    --   98.20  45.00  30.00  222
 10  \w     10.00 134.00   0.50   10.00    --   98.20 -82.00-150.00  248
 11  \w     76.00 111.00   0.50   10.00    --   98.20 -61.00-180.00   70
 12  \w     81.00 151.00   0.50   10.00    --   98.20  45.00   0.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0662166000
_diffrn_orient_matrix_UB_12      0.0069933000
_diffrn_orient_matrix_UB_13      0.0746263000
_diffrn_orient_matrix_UB_21      0.0478430000
_diffrn_orient_matrix_UB_22      0.1050201000
_diffrn_orient_matrix_UB_23      -0.0140674000
_diffrn_orient_matrix_UB_31      -0.1237928000
_diffrn_orient_matrix_UB_32      0.0444741000
_diffrn_orient_matrix_UB_33      0.0216721000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13917
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.296
_diffrn_reflns_theta_min         3.985
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0899
_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^)+(0.0501P)^2^+22.4899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4487
_reflns_number_total             5377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03382h2.cif
_cod_data_source_block           MOF-1
_cod_depositor_comments
'Adding full bibliography for 7712121--7712125.cif.'
_cod_database_code               7712124
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N  S Ag'
_chemical_oxdiff_usercomment     ' '
_shelx_estimated_absorpt_t_max   0.748
_shelx_estimated_absorpt_t_min   0.426
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C8(H8), C1(H1), C18(H18), C2(H2), C22(H22), C17(H17), C6(H6),
 C28(H28), C25(H25), C12(H12), C11(H11), C26(H26), C27(H27), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_shelx_res_checksum              59984
_shelx_hkl_checksum              5032
_shelx_fab_checksum              57521
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.802