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_1558808
_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_moiety         'C193 H180 F21 N28 O21 S19 Zn4'
_chemical_formula_sum            'C193 H180 F21 N28 O21 S19 Zn4'
_chemical_formula_weight         4497.26
_chemical_name_common            A2L3Zn2
_chemical_properties_physical    Light-sensitive
_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
;
2019-05-20 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                67.867(4)
_cell_angle_beta                 83.882(4)
_cell_angle_gamma                83.880(4)
_cell_formula_units_Z            1
_cell_length_a                   17.1885(8)
_cell_length_b                   18.1907(8)
_cell_length_c                   19.2773(8)
_cell_measurement_reflns_used    13202
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.034
_cell_measurement_theta_min      3.557
_cell_volume                     5537.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33920
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        65.034
_diffrn_reflns_theta_max         65.034
_diffrn_reflns_theta_min         3.557
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.867
_exptl_crystal_colour            'Yellow Green'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       Block
_exptl_crystal_F_000             2315
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         18381
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1841P)^2^+12.5014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.2974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13202
_reflns_number_total             18381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03290e2.cif
_cod_data_source_block           A2L3Zn2
_cod_database_code               1558808
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27742
_shelx_fab_checksum              83072