Visible Light Driven Rotation of Molecular Motors in a Dual-Function Metal Organic Framework Enabled by Energy Transfer.
Danowski, Wojciech; Castiglioni, Fabio; Sardjan, Andy; Krause, Simon; Pfeifer, Lukas; Roke, Diederik; Comotti, Angiolina; Browne, Wesley R.; Feringa, Ben L.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c03063

data_4134897
_publ_section_title
;
 Visible Light Driven Rotation of Molecular Motors in a Dual-Function
 Metal Organic Framework Enabled by Energy Transfer.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03063
_journal_year                    2020
_chemical_formula_sum            'C12 H6 N1.5 O2 Pd0.25 Zn0.5'
_chemical_formula_weight         262.47
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5927(19)
_cell_length_b                   16.5927(19)
_cell_length_c                   22.318(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.23
_cell_measurement_theta_min      2.66
_cell_volume                     6144.5(17)
_computing_cell_refinement       'Bruker SAINT 8.37A'
_computing_data_collection       'Bruker APEX3 V2016.1-0'
_computing_data_reduction        'Bruker SAINT 8.37A'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2393
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        39.958
_diffrn_reflns_theta_max         39.958
_diffrn_reflns_theta_min         2.663
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            clear_dark_red
_exptl_crystal_density_diffrn    0.284
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1149
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1238
_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^)+(0.1696P)^2^+52.5070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3295
_refine_ls_wR_factor_ref         0.3715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                755
_reflns_number_total             1149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03063_si_004.cif
_cod_data_source_block           cu_lp18039_0m_sq
_cod_original_cell_volume        6144.7(19)
_cod_original_formula_sum        'C12 H6 N1.50 O2 Pd0.25 Zn0.50'
_cod_database_code               4134897
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              88075
_shelx_hkl_checksum              24969
_shelx_fab_checksum              87349