<small>L</small>-Prolinium tartrate
Subha Nandhini, M.; Krishnakumar, R.V.; Natarajan, S.; Acta Crystallographica Section C 57 (2001) 423–424; doi:10.1107/S0108270100020370

data_2011919
_publ_section_title
;
 <small>L</small>-Prolinium tartrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              423
_journal_page_last               424
_journal_paper_doi               10.1107/S0108270100020370
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H10 N O2 + , C4 H5 O6 -'
_chemical_formula_moiety         'C5 H10 N O2 + , C4 H5 O6 -'
_chemical_formula_sum            'C9 H15 N O8'
_chemical_formula_weight         267.24
_chemical_name_common            'L-prolinium tartrate'
_chemical_name_systematic
;
 L-prolinium tartrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 100.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0070(10)
_cell_length_b                   17.676(3)
_cell_length_c                   6.5230(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      16
_cell_volume                     567.83(18)
_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    'SHELXS93 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .921
_diffrn_measured_fraction_theta_max .921
_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           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .009
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1077
_diffrn_reflns_theta_full        67.90
_diffrn_reflns_theta_max         67.9
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  .734
_exptl_absorpt_correction_T_min  .540
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      1.55
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needles
_exptl_crystal_F_000             284
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .21
_refine_diff_density_max         .160
_refine_diff_density_min         -.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .1(3)
_refine_ls_extinction_coef       .060(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         974
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          .0276
_refine_ls_R_factor_gt           .0275
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.1468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0736
_reflns_number_gt                968
_reflns_number_total             974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vj1124.cif
_cod_data_source_block           I
_cod_original_cell_volume        567.8(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011919