Coordinative-to-Covalent Transformation, Isomerization Dynamics, and Logic Gate Application of Dithienylethene Based Photochromic Cages
Zhang, Jianhua; Wang, Hai-Ping; Zhang, Lu-Yin; Wei, Shi-Chao; Wei, Zhang-Wen; Pan, Mei; Su, Cheng-Yong; Chemical Science  (2020) –; doi:10.1039/D0SC03290E

data_1558809
_publ_section_title
;
 Coordinative-to-Covalent Transformation, Isomerization Dynamics, and
 Logic Gate Application of Dithienylethene Based Photochromic Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03290E
_journal_year                    2020
_chemical_formula_sum            'C105 H105 Cd2 F12 N15 O12 S10'
_chemical_formula_weight         2542.43
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-22 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                78.743(8)
_cell_angle_beta                 75.912(8)
_cell_angle_gamma                79.512(5)
_cell_formula_units_Z            2
_cell_length_a                   17.6556(11)
_cell_length_b                   18.0529(12)
_cell_length_c                   19.857(2)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.9260
_cell_measurement_theta_min      3.6800
_cell_volume                     5960.2(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  angilent
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            17052
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         3.497
_exptl_absorpt_coefficient_mu    5.182
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1412
_refine_ls_number_reflns         17052
_refine_ls_number_restraints     1537
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+23.2132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5313
_reflns_number_total             17052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03290e2.cif
_cod_data_source_block           1
_cod_original_cell_volume        5960.2(9)
_cod_database_code               1558809
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              86267