<small>L</small>-Prolinium picrate and 2-methylpyridinium picrate
K. Anitha; S. Athimoolam; S. Natarajan; Acta Crystallographica Section C 62 (2006) o567–o570; doi:10.1107/S0108270106029209

data_2015542
_publ_section_title
;
 <small>L</small>-Prolinium picrate and 2-methylpyridinium picrate
;
_journal_coeditor_code           DN3021
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o567
_journal_page_last               o570
_journal_paper_doi               10.1107/S0108270106029209
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C5 H10 N O2 + , C6 H2 N3 O7 -'
_chemical_formula_moiety         'C5 H10 N O2 + , C6 H2 N3 O7 -'
_chemical_formula_sum            'C11 H12 N4 O9'
_chemical_formula_weight         344.25
_chemical_name_common            'L-prolinium picrate'
_chemical_name_systematic
;
L-prolinium picrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.142(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.909(4)
_cell_length_b                   5.352(3)
_cell_length_c                   12.474(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.20
_cell_measurement_theta_min      9.85
_cell_volume                     688.0(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP 3 for Windows (Farrugia, 1997), PLATON (Spek, 2003) and
MERCURY (Version 1.4.1; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius MACH3 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3719
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      1.66
_exptl_crystal_density_method
'flotation using a liquid mixture of carbon tetrachloride and bromoform'
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                1590
_reflns_number_total             2205
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015542
_cod_database_fobs_code          2015542