Optically active distorted cyclic triptycenes: chiral stationary phases for HPLC
Ikai, Tomoyuki; Nagata, Naoya; Awata, Seiya; Wada, Yuya; Maeda, Katsuhiro; Mizuno, Motohiro; Swager, Timothy M.; RSC Advances 8 (2018) 20483–; doi:10.1039/C8RA04434A

data_7230822
_publ_section_title
;
 Optically active distorted cyclic triptycenes: chiral stationary phases
 for HPLC
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              20483
_journal_paper_doi               10.1039/C8RA04434A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C39 H40 Cl2 N2 O8'
_chemical_formula_weight         735.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-04-24 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5941(4)
_cell_length_b                   25.2063(6)
_cell_length_c                   17.8185(4)
_cell_measurement_reflns_used    50629
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      66.720
_cell_measurement_theta_min      4.155
_cell_volume                     7003.9(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50629
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.720
_diffrn_reflns_theta_min         4.155
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7528
_exptl_transmission_factor_min   0.6556
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0476P)^2^+5.6919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5825
_reflns_number_total             6207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra04434a3.cif
_cod_data_source_block           ikai001_0ma
_cod_database_code               7230822
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2014-3
_shelx_res_checksum              33538