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_2021497
_publ_section_title
;
 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 H7.5 N O2 +, C4 H5.5 O6 -'
_chemical_formula_moiety         'C3 H7.5 N O2 +, C4 H5.5 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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                108.584(8)
_cell_angle_beta                 97.257(8)
_cell_angle_gamma                92.666(8)
_cell_formula_units_Z            2
_cell_length_a                   4.9248(5)
_cell_length_b                   8.6012(7)
_cell_length_c                   12.1074(10)
_cell_measurement_reflns_used    2351
_cell_measurement_temperature    275
_cell_measurement_theta_max      29.4750
_cell_measurement_theta_min      2.5190
_cell_volume                     480.17(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      275
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.509
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       ' '
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.4344
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0363P)^2^+0.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                1348
_reflns_number_total             1960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3233sup1.cif
_cod_data_source_block           275_salt_heating
_cod_original_cell_volume        480.16(8)
_cod_database_code               2021497
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              4640
_shelx_res_checksum              22456
_cod_database_fobs_code 2021497