Pumping a Ring-Sliding Molecular Motion by a Light-Powered Molecular Motor.
Yu, Jing-Jing; Zhao, Li-Yang; Shi, Zhao-Tao; Zhang, Qi; London, Gabor; Liang, Wen-Jing; Gao, Chuan; Li, Ming-Ming; Cao, Xiao-Ming; Tian, He; Feringa, Ben L.; Qu, Da-Hui; The Journal of organic chemistry 84 (2019) 5790–5802; doi:10.1021/acs.joc.9b00783

data_4034323
_publ_section_title
;
 Pumping a Ring-Sliding Molecular Motion by a Light-Powered Molecular
 Motor.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5790
_journal_page_last               5802
_journal_paper_doi               10.1021/acs.joc.9b00783
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C28 H20 Br Cl3 O S2'
_chemical_formula_weight         622.82
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.435(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8700(5)
_cell_length_b                   12.7437(5)
_cell_length_c                   21.0391(11)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.869
_cell_measurement_theta_min      4.861
_cell_volume                     2617.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17715
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.170
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0030(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0848P)^2^+1.3907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3504
_reflns_number_total             4851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00783_si_002.cif
_cod_data_source_block           mo_d8v18513_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4034323
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2013-4
_shelx_res_checksum              23701
_shelx_hkl_checksum              89645