The 1:1 complex of 3,5-dinitrobenzoic acid and 4-methylpyridine <i>N</i>-oxide
Moreno-Fuquen, Rodolfo; Zambrano, Martha Lucía; Grajales-Tamayo, Mario; Zukerman-Schpector, Julio; Kennedy, Alan R.; Acta Crystallographica Section E 58 (2002) o50–o52; doi:10.1107/S160053680102089X

data_2200998
_publ_section_title
;
 The 1:1 complex of 3,5-dinitrobenzoic acid and 4-methylpyridine
 <i>N</i>-oxide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o50
_journal_page_last               o52
_journal_paper_doi               10.1107/S160053680102089X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C7 H4 N2 O6, C6 H7 N O'
_chemical_formula_moiety         'C7 H4 N2 O6, C6 H7 N O'
_chemical_formula_sum            'C13 H11 N3 O7'
_chemical_formula_weight         321.25
_chemical_melting_point          403.0(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6067(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2223(2)
_cell_length_b                   6.32660(10)
_cell_length_c                   23.4991(4)
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1368.36(4)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Enraf-Nonius 1989)
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4607
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .13
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      1.547
_exptl_crystal_density_method    'floatation in KI solution'
_exptl_crystal_description       cut_plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .08
_refine_diff_density_max         .31
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.05663P], where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .092
_refine_ls_wR_factor_ref         .095
_reflns_number_gt                2759
_reflns_number_total             2973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200998
_cod_database_fobs_code          2200998