<small>DL</small>-Asparaginium perchlorate
Guenifa, Fatiha; Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 65 (2009) o2264–o2265; doi:10.1107/S1600536809033534

data_2222965
_publ_section_title
;
 <small>DL</small>-Asparaginium perchlorate
;
_journal_coeditor_code           AT2865
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2264
_journal_page_last               o2265
_journal_paper_doi               10.1107/S1600536809033534
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C4 H9 N2 O3 +, Cl O4 -'
_chemical_formula_moiety         'C4 H9 N2 O3, Cl O4'
_chemical_formula_structural     'C4 H9 Cl N2 O7'
_chemical_formula_sum            'C4 H9 Cl N2 O7'
_chemical_formula_weight         232.58
_chemical_name_common            'DL-asparaginium perchlorate '
_chemical_name_systematic
;
DL-Asparaginium perchlorate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   9.861(5)
_cell_length_b                   10.289(4)
_cell_length_c                   16.700(5)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.11
_cell_volume                     1694.4(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Oxford Diffraction Xcalibur Saphire2 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45509
_diffrn_reflns_theta_full        31.5
_diffrn_reflns_theta_max         31.5
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.6998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.09
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                2205
_reflns_number_total             2818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2865.cif
_cod_data_source_block           I
_cod_database_code               2222965
_cod_database_fobs_code          2222965