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_7712123
_publ_section_title
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 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'
_chemical_formula_sum            'C56 H32 Cu2 I2 N8 O8'
_chemical_formula_weight         1325.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_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)
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_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
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.9478(5)
_cell_length_b                   8.7794(2)
_cell_length_c                   12.2189(3)
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      65.1220
_cell_measurement_theta_min      3.6180
_cell_volume                     3319.91(12)
_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_temperature      200.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     53.00  79.00   0.50    0.50    --   47.20  57.00 -30.00   52
  2  \w     59.00 137.00   0.50    0.50    --   47.20  57.00-180.00  156
  3  \w     20.00  55.00   0.50    0.50    --   47.20  57.00-180.00   70
  4  \w     98.00 136.00   0.50    0.50    --   47.20  57.00 -30.00   76
  5  \w     72.00 112.00   0.50    3.00    --   99.90   0.00-180.00   80
  6  \w     24.00  69.00   0.50    3.00    --   99.90 -77.00   0.00   90
  7  \w     70.00  99.00   0.50    3.00    --   99.90  77.00 150.00   58
  8  \w     11.00  57.00   0.50    3.00    --   99.90   0.00-180.00   92
  9  \w     82.00 138.00   0.50    3.00    --   99.90 -77.00   0.00  112
 10  \w    121.00 183.00   0.50    3.00    --   99.90  77.00 150.00  124
 11  \w    164.00 189.00   0.50    3.00    --   99.90  77.00-150.00   50
 12  \w     61.00 126.00   0.50    3.00    --   99.90  77.00-150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10684
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.481
_diffrn_reflns_theta_max         66.481
_diffrn_reflns_theta_min         3.617
_exptl_absorpt_coefficient_mu    8.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65536
_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    1.326
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0512
_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/[\s^2^(Fo^2^)+(0.0828P)^2^+2.3504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2483
_reflns_number_total             3085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03382h2.cif
_cod_data_source_block           MOF-2
_cod_depositor_comments
'Adding full bibliography for 7712121--7712125.cif.'
_cod_database_code               7712123
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.784
_shelx_estimated_absorpt_t_min   0.362
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-C3 \\sim C4-N2 \\sim C3-C2 \\sim N2-C1 \\sim C2-N1 \\sim C1-C4
 with sigma of 0.02
 N4-C18 \\sim C17-N3 \\sim C18-C15 \\sim N3-C16 \\sim C15-N4 \\sim C16-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C1, I1, Cu1, Cu2, N1, C4, C2, C3, O1, N2, O2, C5, C28, C6, C10, C21, C23, C7,
 C11, C9, C20, C26, C24, C8, C12, C14, C19, C27, C25, C13, O3, O4, C22, C17,
 C16, N4, C18, C15, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cu2)=0.5*(1-FVAR(2))
 Sof(Cu1)=0.5*FVAR(2)
 Fixed Sof: O1(0.5) O2(0.5) N1(0.5) N2(0.5) C1(0.5) H1(0.5) C2(0.5) C3(0.5)
 C4(0.5) H4(0.5) C14(0.5) H14(0.5) C13(0.5) H13(0.5) C12(0.5) C11(0.5) H11(0.5)
 C10(0.5) C9(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C6(0.5) H6(0.5) C5(0.5)
 O3(0.5) O4(0.5) N4(0.5) C16(0.5) C15(0.5) H15(0.5) N3(0.5) C18(0.5) H18(0.5)
 C17(0.5) C25(0.5) H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C28(0.5)
 C21(0.5) C26(0.5) C27(0.5) H27(0.5) C22(0.5) H22(0.5) C19(0.5) C20(0.5)
 H20(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C14(H14), C13(H13), C11(H11), C8(H8), C7(H7), C6(H6),
 C15(H15), C18(H18), C25(H25), C24(H24), C23(H23), C27(H27), C22(H22), C20(H20)
6.b Fitted hexagon refined as free rotating group:
 N4(C16,C15,N3,C18,C17)
6.c Naphthalene refined as free rotating group:
 C14(C13,C12,C11,C10,C9,C8,C7,C6,C5), C25(C24,C23,C28,C21,C26,C27,C22,C19,C20)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 210 electrons were 
found in a volume of 846\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 3[CH4O], 3[CH4O] per Formula Unit 
which account for 216 electrons per unit cell.
;
_shelx_res_checksum              10101
_shelx_hkl_checksum              4959
_shelx_fab_checksum              27676
_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
;