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_7712122
_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         'C56 H32 Cu2 I2 N8 O8, C2 H4 Cl4, C4 H6 N2'
_chemical_formula_sum            'C62 H42 Cl4 Cu2 I2 N10 O8'
_chemical_formula_weight         1577.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-12-16
_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                 90.5060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.2643(2)
_cell_length_b                   9.67980(10)
_cell_length_c                   11.31850(10)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.3490
_cell_measurement_theta_min      3.2410
_cell_volume                     2986.98(5)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_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     54.00  80.00   0.50    0.50    --    0.00  57.00 -90.00   52
  2  \w    -29.00  88.00   0.50    0.50    --    0.00  57.00  60.00  234
  3  \w    -23.00  34.00   0.50    0.50    --    0.00  57.00-180.00  114
  4  \w     20.00  73.00   0.50    0.50    --   98.80 -15.00 150.00  106
  5  \w     72.00 160.00   0.50    0.50    --   98.80  61.00-120.00  176
  6  \w     79.00 156.00   0.50    0.50    --   98.80 -15.00 150.00  154
  7  \w     85.00 154.00   0.50    0.50    --   98.80  45.00   0.00  138
  8  \w     31.00 133.00   0.50    0.50    --   98.80 -82.00  90.00  204
  9  \w     59.00 132.00   0.50    0.50    --   98.80 -77.00 -90.00  146
 10  \w     10.00 121.00   0.50    0.50    --   98.80 -61.00  90.00  222
;
_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      0.0194750000
_diffrn_orient_matrix_UB_12      0.1386133000
_diffrn_orient_matrix_UB_13      -0.0471795000
_diffrn_orient_matrix_UB_21      0.0080069000
_diffrn_orient_matrix_UB_22      -0.0661970000
_diffrn_orient_matrix_UB_23      -0.1220824000
_diffrn_orient_matrix_UB_31      -0.0524479000
_diffrn_orient_matrix_UB_32      0.0414123000
_diffrn_orient_matrix_UB_33      -0.0374775000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.495
_diffrn_reflns_theta_min         3.242
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26074
_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_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00103(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0994P)^2^+11.5516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3065
_reflns_number_total             3124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03382h2.cif
_cod_data_source_block           MOF-3
_cod_depositor_comments
'Adding full bibliography for 7712121--7712125.cif.'
_cod_database_code               7712122
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     ' '
_shelx_estimated_absorpt_t_max   0.730
_shelx_estimated_absorpt_t_min   0.401
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C23_$2 = Cl2_$2-C23_$2
 1.8 with sigma of 0.02
 C15-C16 = C15-C14 = C13-C14 = C13-C12
 1.39 with sigma of 0.01
 C12_$1-C16
 1.39 with sigma of 0.01
 C17-C16 = C18-C17 = C19-C18 = C20-C19
 1.39 with sigma of 0.01
 C17_$1-C16_$1
 1.39 with sigma of 0.01
 N1A-C1A
 1.15 with sigma of 0.02
 C2A-C1A
 1.53 with sigma of 0.01
 N1-C8 \\sim N1-C9 \\sim C10-C8 \\sim C11-C9 \\sim N2-C10 \\sim N2-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C9)=Sof(H9)=Sof(C11)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C10)=FVAR(1)
 Fixed Sof: O2(0.5) O3(0.5) C12(0.5) H12(0.5) C13(0.5) C14(0.5) C15(0.5)
 H15(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C20(0.5)
 H20(0.5) Cl2(0.5) C23(0.5) H23A(0.5) H23B(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5)
5.a Riding coordinates:
 C12(H12), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C2A(H2AA,H2AB,H2AC)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
;
_shelx_res_checksum              88774
_shelx_hkl_checksum              57889
_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 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.586