Molecular crystalline capsules that release their contents by light
Nagai, Akira; Nishimura, Ryo; Hattori, Yohei; Hatano, Eri; Fujimoto, Ayako; Morimoto, Masakazu; Yasuda, Nobuhiro; Kamada, Kenji; Sotome, Hikaru; Miyasaka, Hiroshi; Yokojima, Satoshi; Nakamura, Shinichiro; Uchida, Kingo; Chemical Science  (2021) –; doi:10.1039/D1SC03394H

data_1564227
_publ_section_title
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 Molecular crystalline capsules that release their contents by light
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03394H
_journal_year                    2021
_chemical_formula_sum            'C33 H34 F6 S2 Si2'
_chemical_formula_weight         664.90
_chemical_name_systematic
'7,7,8,8,9,9-Hexafluoro-3a,3b-dimethyl-2,5-bis(3-trimethylsilylphenyl)-3b,7,8,9-tetrahydro-3aH-3,4-dithia -triindene'
_chemical_properties_physical    Photo-sensitive
_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
_audit_update_record
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2020-02-12 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 96.5736(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7829(2)
_cell_length_b                   24.0037(9)
_cell_length_c                   20.7451(8)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      25.3363
_cell_measurement_theta_min      2.1444
_cell_volume                     3355.4(2)
_computing_cell_refinement       'APEX3 v2015.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23477
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0480P)^2^+2.1821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                4719
_reflns_number_total             5871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03394h12.cif
_cod_data_source_block           uch017_mSiMe3Phclosed
_cod_database_code               1564227
_shelx_res_checksum              56922
_shelx_hkl_checksum              73486