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_7246740
_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_sum            'C5 H11 N O3'
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_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2023-04-17 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
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_cell_angle_alpha                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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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_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 0.973
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_diffrn_measurement_device_type  'MAR345 image plate'
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'40 images, \D\F 5.0\% '
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3271
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        22.439
_diffrn_reflns_theta_max         22.439
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80930
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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.
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_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       rod
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.186
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         828
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.028
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_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^)+(0.0587P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                554
_reflns_number_total             828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00226h2.cif
_cod_data_source_block           alex_DL-Pro_H2O
_cod_depositor_comments
'Adding full bibliography for 7246740--7246756.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 H9 N O2, H2 O'
_cod_database_code               7246740
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              59195