Crystal structure of 3-methylpyridinium picrate: a triclinic polymorph
Gomathi, Jeganathan; Kalaivani, Doraisamyraja; Acta Crystallographica Section E 71 (2015) 1196–1198; doi:10.1107/S2056989015017090

data_2241073
_publ_section_title
;
 Crystal structure of 3-methylpyridinium picrate: a triclinic polymorph
;
_journal_coeditor_code           SU5205
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1196
_journal_page_last               1198
_journal_paper_doi               10.1107/S2056989015017090
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H8 N +, C6 H2 N3 O7 - '
_chemical_formula_moiety         'C6 H8 N +, C6 H2 N3 O7 - '
_chemical_formula_sum            'C12 H10 N4 O7'
_chemical_formula_weight         322.24
_chemical_name_common
;
3-Methylpyridinium picrate
;
_chemical_name_systematic
;
3-Methylpyridinium 2,4,6-trinitrophenolate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
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_cell_angle_beta                 100.318(3)
_cell_angle_gamma                117.635(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1224(5)
_cell_length_b                   8.7016(5)
_cell_length_c                   11.3161(6)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.73
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_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0292
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13299
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.736
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       Block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.5934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                1717
_reflns_number_total             2374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5205sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        673.17(7)
_cod_database_code               2241073
_cod_database_fobs_code          2241073
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              21838
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