β-Alaninium maleate
Rajagopal, K.; Krishnakumar, R. V.; Natarajan, S.; Acta Crystallographica Section E 57 (2001) o922–o924; doi:10.1107/S1600536801014672

data_2200594
_publ_section_title
;
 \b-Alaninium maleate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o922
_journal_page_last               o924
_journal_paper_doi               10.1107/S1600536801014672
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H8 N O2 1+, C4 H3 O4 1-'
_chemical_formula_moiety         'C3 H8 N O2 1+, C4 H3 O4 1-'
_chemical_formula_sum            'C7 H11 N O6'
_chemical_formula_weight         205.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(17)
_cell_angle_beta                 99.730(16)
_cell_angle_gamma                90.000(18)
_cell_formula_units_Z            4
_cell_length_a                   5.4186(11)
_cell_length_b                   22.951(5)
_cell_length_c                   7.4518(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     913.4(3)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'Enraf-Nonius CAD-4'
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_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  .0193
_diffrn_reflns_av_sigmaI/netI    .0161
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1775
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .132
_exptl_absorpt_correction_T_max  .99
_exptl_absorpt_correction_T_min  .97
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method
'flotation in mixture of xylene and carbon tetrachloride'
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_refine_diff_density_max         .304
_refine_diff_density_min         -.297
_refine_ls_extinction_coef       .047(14)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          .0555
_refine_ls_R_factor_gt           .0384
_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^)+(0.1299P)^2^+0.1847P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1895
_reflns_number_gt                1344
_reflns_number_total             1600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200594
_cod_database_fobs_code          2200594