Synthesis of Core-Modified Third-Generation Light-Driven Molecular Motors.
Berrocal, Jose Augusto; Pfeifer, Lukas; Heijnen, Dorus; Feringa, Ben L.; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c01235

data_4038633
_publ_section_title
;
 Synthesis of Core-Modified Third-Generation Light-Driven Molecular
 Motors.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01235
_journal_year                    2020
_chemical_formula_moiety         C54H36,C2H4Cl2
_chemical_formula_sum            'C56 H40 Cl2'
_chemical_formula_weight         783.78
_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                 94.0590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4014(3)
_cell_length_b                   16.7991(4)
_cell_length_c                   17.6974(4)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.62
_cell_measurement_theta_min      5.03
_cell_volume                     3974.25(16)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72237
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_min         3.632
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            clear_pale_orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0533P)^2^+3.5101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7180
_reflns_number_total             8113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c01235_si_003.cif
_cod_data_source_block           LP18011-xprep_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038633
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.742
_shelx_res_checksum              96092
_shelx_hkl_checksum              20270