Mechanistic Interplay between Light Switching and Guest Binding in Photochromic [Pd<sub>2</sub>Dithienylethene<sub>4</sub>] Coordination Cages.
Li, Ru-Jin; Holstein, Julian J.; Hiller, Wolf G.; Andréasson, Joakim; Clever, Guido H.; Journal of the American Chemical Society 141 (2019) 2097–2103; doi:10.1021/jacs.8b11872

data_4127936
_publ_section_title
;
 Mechanistic Interplay between Light Switching and Guest Binding in
 Photochromic [Pd<sub>2</sub>Dithienylethene<sub>4</sub>] Coordination
 Cages.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2097
_journal_page_last               2103
_journal_paper_doi               10.1021/jacs.8b11872
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C132 H80 F24 N8 Pd2 S8, 2(C10 H15 O4 S), 2(B F4), 4(C2 H3 N) [+ solvent]'
_chemical_formula_sum            'C160 H122 B2 F32 N12 O8 Pd2 S10'
_chemical_formula_weight         3503.71
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.559(2)
_cell_angle_beta                 90.944(2)
_cell_angle_gamma                108.396(2)
_cell_formula_units_Z            1
_cell_length_a                   16.2723(7)
_cell_length_b                   18.2308(7)
_cell_length_c                   19.8269(8)
_cell_measurement_reflns_used    21258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.219
_cell_measurement_theta_min      2.340
_cell_volume                     5313.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            158638
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.359
_diffrn_reflns_theta_min         2.341
_diffrn_source                   'INCOATEC microfocus sealed tube, Iys 2.0'
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 12583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.317(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2494
_refine_ls_number_reflns         39778
_refine_ls_number_restraints     6215
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1079P)^2^+3.1856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.841
_reflns_number_gt                31896
_reflns_number_total             39778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11872_si_002.cif
_cod_data_source_block           rj25_P1_sq
_cod_database_code               4127936
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.759
_shelx_res_checksum              5669
_shelx_hkl_checksum              13868
_shelx_fab_checksum              56338