1:1 Molecular Complex of 2-Amino-5-nitropyridine and 3-Nitro-2-pyridone
Velikova, Velichka; Kossev, Krasimir; Angelova, Olyana; Acta Crystallographica Section C 53 (1997) 1270–1273; doi:10.1107/S0108270197005799

data_2006529
_publ_section_title
;
 1:1 Molecular Complex of 2-Amino-5-nitropyridine and
 3-Nitro-2-pyridone
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1270
_journal_page_last               1273
_journal_paper_doi               10.1107/S0108270197005799
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     '((N H2) C5 N H3 (N O2)) ((N O2) C5 N H4 O)'
_chemical_formula_sum            'C10 H9 N5 O5'
_chemical_formula_weight         279.21
_chemical_name_systematic
'2-amino-5-nitro-pyridine : 3-nitro-2-pyridone (1 : 1)'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 97.76(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.643(3)
_cell_length_b                   6.509(2)
_cell_length_c                   24.1400(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      20.09
_cell_volume                     1189.9(6)
_computing_data_collection       'CAD4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'DATARED (Vassilev, 1997; unpublished)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; Unpublished)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4853
_diffrn_reflns_reduction_process
;
   F^2^ = (Int-2*(BgL+BgR))*ATN/(NPI*LP)
   \s(F^2^) = (Int-2*(BgL+BgR))^1/2^*ATN/(NPI*LP),
   where Int = Total count for the reflection,
         BgL = Left background count,
         BgR = Right background count,
         ATN = Attenuator factor (1.0 if unused),
         NPI = Ratio of the fastest possible scan rate to scan rate for
   the measurement,
         LP  = Lorentz-polarization correction.
   LP = 0.5*(cos^2^2\q~m~+cos^2^2\q~c~)/(1+cos^2^2\q~m~)+
        0.5*(1+cos2\q~m~+cos^2^2\q~c~)/[(1+cos2\q~m~)*sin(2\q~c~)],
   where \q~m~ = theta angle for the monochromator crystal (12.2 deg for Mo),
         \q~c~ = theta angle for sample crystal.
;
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.153
_refine_ls_extinction_coef       0.0021(18)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1380
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                1212
_reflns_number_total             2279
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1296.cif
_cod_data_source_block           LRSA0235
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1190.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C5 H5 N3 O2, C5 H4 N2 O3'
_cod_database_code               2006529