Mechanoluminescence and aggregation-enhanced emission (AEE) of an In-MOF based on a 9,9'-diphenyl-9<i>H</i>-fluorene tetraacid linker.
Jindal, Swati; Anjum, Gulshan; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha; Nanoscale 13 (2021) 9668–9677; doi:10.1039/d1nr00898f

data_1562236
_publ_section_title
;
 Mechanoluminescence and aggregation-enhanced emission (AEE) of an In-MOF
 based on a 9,9'-diphenyl-9<i>H</i>-fluorene tetraacid linker.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              9668
_journal_page_last               9677
_journal_paper_doi               10.1039/d1nr00898f
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C44 H29 In2 N O12'
_chemical_formula_sum            'C44 H29 In2 N O12'
_chemical_formula_weight         993.32
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-15 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                86.469(2)
_cell_angle_beta                 75.801(2)
_cell_angle_gamma                81.052(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2410(6)
_cell_length_b                   13.2790(7)
_cell_length_c                   18.0020(10)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.61
_cell_volume                     2572.6(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.689
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         12768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0913P)^2^+4.4548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9341
_reflns_number_total             12768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr00898f2.cif
_cod_data_source_block           In-DPF
_cod_depositor_comments          'Adding full bibliography for 1562236.cif.'
_cod_database_code               1562236
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.833
_shelx_estimated_absorpt_t_min   0.833
_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. Uiso/Uaniso restraints and constraints
Uanis(C56) = Uanis(N57) = Uanis(C59) = Uanis(C58)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C34(H34), C18(H18), C39(H39), C41(H41), C36(H36), C10(H10),
 C43(H43), C37(H37), C15(H15), C29(H29), C30(H30), C31(H31), C33(H33), C27(H27),
  C32(H32), C26(H26), C25(H25), C23(H23), C24(H24), C14(H14), C56(H56)
3.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_shelx_res_checksum              6915
_shelx_fab_checksum              73056
_olex2_submission_special_instructions 'No special instructions were received'