A photo-switchable molecular capsule: sequential photoinduced processes
Choudhari, Manjiri; Xu, Jingjing; McKay, Alasdair I.; Guerrin, Clément; Forsyth, Craig; Ma, Howard Z.; Goerigk, Lars; O'Hair, Richard A. J.; Bonnefont, Antoine; Ruhlmann, Laurent; Aloise, Stephane; Ritchie, Chris; Chemical Science  (2022) –; doi:10.1039/D2SC04613J

data_1567985
_publ_section_title
;
 A photo-switchable molecular capsule: sequential photoinduced processes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04613J
_journal_year                    2022
_chemical_formula_moiety
'C75 H48 F18 Mo18 N6 O62 P2 S6, 6(C24 H20 P), 2(C2 H3 N) [+ 21(C2 H3 N)]'
_chemical_formula_sum            'C265 H237 F18 Mo18 N29 O62 P8 S6'
_chemical_formula_weight         7328.86
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.4370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6129(2)
_cell_length_b                   15.74560(10)
_cell_length_c                   64.1580(4)
_cell_measurement_reflns_used    86727
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      77.3100
_cell_measurement_theta_min      3.9030
_cell_volume                     28818.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            154147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.788
_diffrn_reflns_theta_min         3.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       prism
_exptl_crystal_F_000             14640
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.052
_platon_squeeze_details
;
 After refinement of the main molecule and one fully ordered MeCN solvent molecule, the 
 remaining electron density was presumed to result from disordered solvent (MeCN) and 
 was accounted for using PLATON/SQUEEZE (Spek, A. L. Acta Cryst.Sect. C, 2017, 71, 9-18).
;
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1664
_refine_ls_number_reflns         30099
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0761
_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^)+809.0988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28006
_reflns_number_total             30099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04613j2.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567985
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              68170
_shelx_hkl_checksum              52756
_shelx_fab_checksum              86224