A comparative study of two polymorphs of <small>L</small>-aspartic acid hydrochloride
Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine; Acta Crystallographica Section C 70 (2014) 689–692; doi:10.1107/S2053229614013163

data_2019595
_publ_section_title
;
 A comparative study of two polymorphs of <small>L</small>-aspartic acid
 hydrochloride
;
_journal_coeditor_code           SK3547
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              689
_journal_page_last               692
_journal_paper_doi               10.1107/S2053229614013163
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C4 H8 N O4 +, Cl -'
_chemical_formula_moiety         'C4 H8 N O4 +, Cl -'
_chemical_formula_sum            'C4 H8 Cl N O4'
_chemical_formula_weight         169.56
_chemical_name_common            'L-Aspartate chloride'
_chemical_name_systematic
;
<i>L</i>-Aspartic acid hydrochloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7082(2)
_cell_length_b                   8.9123(3)
_cell_length_c                   8.4820(2)
_cell_measurement_reflns_used    17470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.494
_cell_measurement_theta_min      3.189
_cell_volume                     733.88(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006) and PLATON (Spek, 2003).
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_solution    'SHELXS2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17470
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.494
_diffrn_reflns_theta_min         3.189
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2012), using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.566
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2029 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.031(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.0170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                5353
_reflns_number_total             6012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3547sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2019595--2019596.cif.'
_cod_database_code               2019595
_cod_database_fobs_code          2019595
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              9287
_shelx_res_checksum              24864
_shelxl_version_number           2.014