1:1 Complex of 2,4-dinitrophenol and 4-methoxypyridine <i>N</i>-oxide hydrate
Moreno-Fuquen, Rodolfo; Cano, Felix; Martinez-Ripoll, Martin; Montaño, Angela; Zukerman-Schpector, Julio; Acta Crystallographica Section E 57 (2001) o712–o714; doi:10.1107/S1600536801010790

data_2200519
_publ_section_title
;
 1:1 Complex of 2,4-dinitrophenol and 4-methoxypyridine <i>N</i>-oxide
 hydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o712
_journal_page_last               o714
_journal_paper_doi               10.1107/S1600536801010790
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C6 H7 N O2, C6 H4 N2 O5'
_chemical_formula_moiety         'C6 H7 N O2, C6 H4 N2 O5'
_chemical_formula_sum            'C12 H11 N3 O7'
_chemical_formula_weight         309.24
_chemical_melting_point          418.0(10)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.920(10)
_cell_angle_beta                 90.770(10)
_cell_angle_gamma                114.180(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7683(5)
_cell_length_b                   7.4976(7)
_cell_length_c                   14.4864(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.0
_cell_volume                     670.19(10)
_computing_cell_refinement       'Crysom Diffractometer Software'
_computing_data_collection       'Crysom Diffraction Software (Seifert, 1995)'
_computing_data_reduction        'Crysom Diffractometer Software'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .943
_diffrn_measured_fraction_theta_max .943
_diffrn_measurement_device_type  Seifert
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0132
_diffrn_reflns_av_sigmaI/netI    .0041
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2329
_diffrn_reflns_theta_full        66.72
_diffrn_reflns_theta_max         66.72
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       transparent_prisms
_exptl_crystal_F_000             320
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .15
_refine_diff_density_max         .453
_refine_diff_density_min         -.292
_refine_ls_extinction_coef       .029(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          .0483
_refine_ls_R_factor_gt           .0445
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.3304P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1320
_reflns_number_gt                2060
_reflns_number_total             2229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6032.cif
_cod_data_source_block           I
_cod_original_cell_volume        670.19(8)
_cod_database_code               2200519
_cod_database_fobs_code          2200519