Improved quantum yield in geometrically constrained tetraphenylethylene-based metal–organic frameworks
Stawiasz, Katherine J.; Deneff, Jacob I.; Reyes, Raphael A.; Woods, Toby J.; Rohwer, Lauren E. S.; Valdez, Nichole; Rodriguez, Mark A.; Lawal, Abdul; Moore, Jeffrey S.; Sava Gallis, Dorina F.; CrystEngComm 25 (2023) 2701–2705; doi:10.1039/D3CE00228D

data_7246628
_publ_section_title
;
 Improved quantum yield in geometrically constrained
 tetraphenylethylene-based metal--organic frameworks
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2701
_journal_page_last               2705
_journal_paper_doi               10.1039/D3CE00228D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C62 H36 O8'
_chemical_formula_sum            'C62 H36 O8'
_chemical_formula_weight         908.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-03 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4935(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3032(4)
_cell_length_b                   9.7750(3)
_cell_length_c                   47.7728(14)
_cell_measurement_reflns_used    19222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.41
_cell_volume                     5268.5(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction
; 
SAINT V8.40B, XPREP v2014/2, (Bruker, 2019), SADABS V2016/2 
(Krause et al., 2015) 
;
_computing_molecular_graphics
; 
SHELXTL v2014-7 (Bruker, 2019), CrystalMaker v9.2.8 (CrystalMaker, 2016) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2019)'
_computing_structure_refinement  'SHELXL-2018-3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT-2018-2 (Sheldrick, 2015b)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ed38ss_sq
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            66172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_id                ed38ss_sq
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Paratone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 1 -9) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.074
_platon_squeeze_details
;
SQUEEZE removed 154 electrons from each of two symmetry-equivalent void spaces
in the P1 cell. This is consistent with approximately eight solvent molecules
per unit cell or two solvent molecules per target molecule. The most likely
solution is one in which the void spaces are occupied by a mixture of
dichloromethane and dimethylformamide.
;
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10791
_refine_ls_number_restraints     885
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0390P)^2^+5.9141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8870
_reflns_number_total             10791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00228d2.cif
_cod_data_source_block           ed38ss_sq
_cod_depositor_comments
'Adding full bibliography for 7246628--7246629.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246628
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              87274
_shelx_fab_checksum              88191
_platon_squeeze_void_probe_radius 1.20