2-Aminopyridinium 2,4-dinitrophenolate
Devi, S. Reena; Akilan, R.; Kumar, R. Mohan; Ganesh, T.; Chakkaravarthi, G.; IUCrData 1 (2016) x161489–; doi:10.1107/S2414314616014899

data_1544194
_publ_section_title
;
 2-Aminopyridinium 2,4-dinitrophenolate
;
_journal_coeditor_code           BH4014
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161489
_journal_paper_doi               10.1107/S2414314616014899
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C5 H7 N2 +, C6 H3 N2 O5 -'
_chemical_formula_moiety         'C5 H7 N2 +, C6 H3 N2 O5 -'
_chemical_formula_sum            'C11 H10 N4 O5'
_chemical_formula_weight         278.23
_chemical_name_systematic        '2-Aminopyridinium 2,4-dinitrophenolate'
_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           SHELXL-97
_cell_angle_alpha                90.339(2)
_cell_angle_beta                 99.468(2)
_cell_angle_gamma                99.556(3)
_cell_formula_units_Z            4
_cell_length_a                   7.6303(2)
_cell_length_b                   9.3142(3)
_cell_length_c                   17.2518(5)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      2.3
_cell_volume                     1191.91(6)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2015) and PLATON
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEXII CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.80
_diffrn_reflns_theta_min         1.20
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.257
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     370
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0596P)^2^+0.2916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                5393
_reflns_number_total             10159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh4014sup1.cif
_cod_data_source_block           I
_cod_database_code               1544194
_cod_database_fobs_code          1544194