Systematic comparison of racemic and enantiopure multicomponent crystals of phenylsuccinic acid—the role of chirality
Odounga Odounga, Jean-Eudes; Báthori, Nikoletta B.; CrystEngComm  (2020) –; doi:10.1039/D0CE00072H

data_7240058
_publ_section_title
;
 Systematic comparison of racemic and enantiopure multicomponent crystals
 of phenylsuccinic acid---the role of chirality
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00072H
_journal_year                    2020
_chemical_formula_sum            'C24 H28 N2 O4'
_chemical_formula_weight         408.48
_chemical_melting_point          328.61
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                89.75(3)
_cell_angle_beta                 79.83(3)
_cell_angle_gamma                72.07(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1918(14)
_cell_length_b                   8.7570(18)
_cell_length_c                   18.766(4)
_cell_measurement_reflns_used    5940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.707
_cell_measurement_theta_min      4.015
_cell_volume                     1105.2(5)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            9225
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.707
_diffrn_reflns_theta_min         4.015
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       chunk
_exptl_crystal_F_000             436
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 3,4-lutidine'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 2262 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9225
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0844P)^2^+0.3894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1786
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                5940
_reflns_number_total             9225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00072h2.cif
_cod_data_source_block           spsa-34lut
_cod_original_cell_volume        1105.2(4)
_cod_database_code               7240058
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              78571