On the pairwise cocrystallization of racemic compounds
Zhou, Fuli; Body, Carole; Robeyns, Koen; Leyssens, Tom; Shemchuk, Oleksii; CrystEngComm 25 (2023) 3060–3065; doi:10.1039/D3CE00226H

data_7246745
_publ_section_title
;
 On the pairwise cocrystallization of racemic compounds
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3060
_journal_page_last               3065
_journal_paper_doi               10.1039/D3CE00226H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C10 H12 O2, C5 H9 N O2'
_chemical_formula_sum            'C15 H21 N O4'
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_space_group_crystal_system      orthorhombic
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_space_group_name_H-M_alt        'P c a 21'
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;
2023-03-09 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
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_cell_angle_gamma                90
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection       MAR
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
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;
'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
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;
'90 images, \D\F 2.0\% '
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_reflns_theta_full        21.958
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_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(10)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1906
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0779
_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^)+(0.0739P)^2^+0.4869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                1454
_reflns_number_total             1906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00226h2.cif
_cod_data_source_block           alex_fl180
_cod_depositor_comments
'Adding full bibliography for 7246740--7246756.cif.'
_cod_database_code               7246745
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              30398