A [2]Rotaxane-Based Circularly Polarized Luminescence Switch.
David, Arthur H. G.; Casares, Raquel; Cuerva, Juan M.; Campaña, Araceli G; Blanco, Victor; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b07143

data_4129057
_publ_section_title
;
 A [2]Rotaxane-Based Circularly Polarized Luminescence Switch.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b07143
_journal_year                    2019
_chemical_formula_sum            'C52 H46 Cl6 F6 K O8 P'
_chemical_formula_weight         1195.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.497(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3866(12)
_cell_length_b                   22.472(2)
_cell_length_c                   18.1039(17)
_cell_measurement_reflns_used    3329
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.1365
_cell_measurement_theta_min      2.2545
_cell_volume                     5371.4(8)
_computing_cell_refinement       'SAINT V6.36A'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'SAINT V6.36A'
_computing_molecular_graphics    'USCF Chimera 1.13 and OLEX2'
_computing_publication_material  'WINGX CIF routines'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHEXLT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.053
_diffrn_reflns_theta_min         1.789
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v2.05 (Bruker) was used for absorption correction. 
A wR2(int) of 0.0186 was obtained after correction. 
The ratio of minimum to maximum transmission is 0.8842 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.626
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6016
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.615
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.1142
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3619
_refine_ls_wR_factor_ref         0.4004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3190
_reflns_number_total             6016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07143_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5371.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129057
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              21013
_shelx_hkl_checksum              7409
_shelx_fab_checksum              72232