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_4134899
_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            'C36 H24 N4 O6 Pd0.5 Zn'
_chemical_formula_weight         727.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 93.750(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8815(11)
_cell_length_b                   15.761(2)
_cell_length_c                   33.580(5)
_cell_measurement_reflns_used    5084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.02
_cell_measurement_theta_min      2.64
_cell_volume                     4162.4(10)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1078
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16837
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        50.368
_diffrn_reflns_theta_max         50.368
_diffrn_reflns_theta_min         2.637
_exptl_absorpt_coefficient_mu    2.850
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            clear_dark_red
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       needle
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     1246
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0525P)^2^+6.8663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3003
_reflns_number_total             4320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03063_si_003.cif
_cod_data_source_block           lp-18030-xprep_a_sq
_cod_original_cell_volume        4162.5(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H24 N4 O6 Pd0.50 Zn'
_cod_database_code               4134899
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              83804
_shelx_hkl_checksum              76112
_shelx_fab_checksum              22662