2-Methoxyanilinium 3-hydroxy-2,4,6-trinitrophenolate
Kalaivani, Doraisamyraja; Malarvizhi, Rangasamy; Thanigaimani, Kaliyaperumal; Muthiah, Packianathan Thomas; Acta Crystallographica Section E 67 (2011) o686–; doi:10.1107/S1600536811005708

data_2229341
_publ_section_title
;
 2-Methoxyanilinium 3-hydroxy-2,4,6-trinitrophenolate
;
_journal_coeditor_code           BV2174
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o686
_journal_paper_doi               10.1107/S1600536811005708
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H10 N O +, C6 H2 N3 O8 -'
_chemical_formula_moiety         'C7 H10 N O +, C6 H2 N3 O8 -'
_chemical_formula_sum            'C13 H12 N4 O9'
_chemical_formula_weight         368.27
_chemical_name_systematic
;
2-Methoxyanilinium 3-hydroxy-2,4,6-trinitrophenolate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.991(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6957(4)
_cell_length_b                   17.8368(5)
_cell_length_c                   8.0527(3)
_cell_measurement_reflns_used    4930
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.8
_cell_measurement_theta_min      1.9
_cell_volume                     1535.34(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19208
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.84
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0626P)^2^+0.4547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                3539
_reflns_number_total             4930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2174.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229341
_cod_database_fobs_code          2229341