Pyridoxinium picrate
K. Anitha; S. Athimoolam; S. Natarajan; Acta Crystallographica Section C 62 (2006) o426–o428; doi:10.1107/S0108270106018373

data_2015409
_publ_section_title
;
 Pyridoxinium picrate
;
_journal_coeditor_code           DN3016
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o426
_journal_page_last               o428
_journal_paper_doi               10.1107/S0108270106018373
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H12 N O3 + , C6 H2 N3 O7 -'
_chemical_formula_moiety         'C8 H12 N O3 + , C6 H2 N3 O7 -'
_chemical_formula_sum            'C14 H14 N4 O10'
_chemical_formula_weight         398.29
_chemical_name_common            'Pyridoxinium picrate'
_chemical_name_systematic
;
3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridinium 2,4,6-trinitrophenolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.20(2)
_cell_angle_beta                 85.700(10)
_cell_angle_gamma                65.92(2)
_cell_formula_units_Z            2
_cell_length_a                   8.094(2)
_cell_length_b                   8.522(3)
_cell_length_c                   12.847(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.63
_cell_measurement_theta_min      9.78
_cell_volume                     806.6(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
;
ORTEPIII (Burnett & Johnson, 1996), 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH3'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3502
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      1.64
_exptl_crystal_density_method
'flotation using a mixture of CCl~4~ and bromoform'
_exptl_crystal_description       'nearly cubic block'
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0655P)^2^+0.4805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                2191
_reflns_number_total             2844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015409
_cod_database_fobs_code          2015409