Bis(β-alanine) hydrogen nitrate
B. Sridhar; N. Srinivasan; R. K. Rajaram; Acta Crystallographica Section E 57 (2001) o1004–o1006; doi:10.1107/S1600536801015793

data_2200716
_publ_section_title
;
 Bis(\b-alanine) hydrogen nitrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1004
_journal_page_last               o1006
_journal_paper_doi               10.1107/S1600536801015793
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C3 H7 N O2, H 1+, N O3 1-'
_chemical_formula_moiety         '2C3 H7 N O2, H 1+, N O3 1-'
_chemical_formula_sum            'C6 H15 N3 O7'
_chemical_formula_weight         241.21
_chemical_name_common            'bis(\b-Alanine) H+ nitrate'
_chemical_name_systematic
;
\b-Alanine \b-alaninium nitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.923(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7910(10)
_cell_length_b                   5.3220(3)
_cell_length_c                   10.9740(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.034
_cell_measurement_theta_min      11.307
_cell_volume                     1056.57(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .984
_diffrn_measured_fraction_theta_max .984
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0135
_diffrn_reflns_av_sigmaI/netI    .0121
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            941
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .138
_exptl_absorpt_correction_T_max  .9699
_exptl_absorpt_correction_T_min  .8633
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      1.502
_exptl_crystal_density_method
'flotation using a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .314
_refine_diff_density_min         -.182
_refine_ls_extinction_coef       .103(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          .0400
_refine_ls_R_factor_gt           .0334
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.6820P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0916
_reflns_number_gt                798
_reflns_number_total             914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6076.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200716
_cod_database_fobs_code          2200716