2-(4-Nitrophenyl)acetate 2-amino-4-methylpyridin-1-ium
Sivakumar, P.; Anzline, C.; Israel, S.; Chakkaravarthi, G.; IUCrData 1 (2016) x161433–; doi:10.1107/S2414314616014334

data_1544144
_publ_section_title
;
 2-(4-Nitrophenyl)acetate 2-amino-4-methylpyridin-1-ium
;
_journal_coeditor_code           BG4002
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161433
_journal_paper_doi               10.1107/S2414314616014334
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C6 H9 N2 + , C8 H6 N O4 -'
_chemical_formula_moiety         'C8 H6 N O4, C6 H9 N2'
_chemical_formula_sum            'C14 H15 N3 O4'
_chemical_formula_weight         289.29
_chemical_name_systematic
'2-(4-Nitrophenyl)acetate 2-amino-4-methylpyridin-1-ium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 111.173(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.856(2)
_cell_length_b                   4.5401(7)
_cell_length_c                   11.926(2)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.2
_cell_volume                     699.59(19)
_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
;
SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8319
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.218
_diffrn_reflns_theta_min         3.153
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0206P)^2^+0.4424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                1886
_reflns_number_total             2718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bg4002sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        699.6(2)
_cod_database_code               1544144
_cod_database_fobs_code          1544144
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              55892
_shelx_res_checksum              79403