Concomitant cocrystal and salt: no interconversion in the solid state
Losev, Evgeniy A.; Boldyreva, Elena; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619001372

data_2021499
_publ_section_title
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 Concomitant cocrystal and salt: no interconversion in the solid state
;
_journal_coeditor_code           KU3233
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619001372
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C3 H7 N O2 +, C4 H6 O6 -'
_chemical_formula_moiety         'C3 H7 N O2 +, C4 H6 O6 -'
_chemical_formula_sum            'C7 H13 N O8'
_chemical_formula_weight         239.18
_chemical_name_common            '\b-Alanine--<i>DL</i>-tartaric acid (1/1)'
_chemical_name_systematic        '\b-Alaninium <i>DL</i>-tartarate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.096(5)
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_cell_length_b                   9.4430(4)
_cell_length_c                   21.7426(11)
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_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
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CrysAlis PRO (Agilent, 2014)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
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;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11041
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_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.923
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.995
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_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0396P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                1420
_reflns_number_total             1996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3233sup1.cif
_cod_data_source_block           RT_cocrystal
_cod_database_code               2021499
_cod_database_fobs_code          2021499
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              3663
_shelx_res_checksum              77996