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_1564232
_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_melting_point          452.8(6)
_chemical_name_common
1,2-Bis(2-methyl-5-(phenyl-3-trimethylsilyl)thien-3-yl)perfluorocyclopentene
_chemical_name_systematic
{(3,3,4,4,5,5-hexafluorocyclopent-1-ene-1,2-diyl)bis[(5-methylthiene-4,2-diyl)-3,1-phenylene]}bis(trimethylsilane)
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2020-10-23 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2337(5)
_cell_length_b                   10.9971(9)
_cell_length_c                   33.6597(16)
_cell_measurement_reflns_used    67746
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.081
_cell_measurement_theta_min      1.878
_cell_volume                     6749.4(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_source         'Synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.81078
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            67746
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        29.081
_diffrn_reflns_theta_max         29.081
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.402
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       'hollow crystal'
_exptl_crystal_F_000             2768
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0016(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0958
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.3600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4129
_reflns_number_total             6093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03394h12.cif
_cod_data_source_block           m_trimethyl_hollow_ethylAc
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_chemical_melting_point' value '452.2-453.3' was changed
to '452.8(6)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               1564232
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              78290
_shelx_hkl_checksum              50609