2-(Nitroamino)pyridine
Angelova, Olyana; Petrova, Rosica; Atanasov, Vladimir; Acta Crystallographica Section C 54 (1998) 441–442; doi:10.1107/S0108270197015503

data_2007122
_publ_section_title
;
 2-(Nitroamino)pyridine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              441
_journal_page_last               442
_journal_paper_doi               10.1107/S0108270197015503
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C5 H5 N3 O2'
_chemical_formula_sum            'C5 H5 N3 O2'
_chemical_formula_weight         139.11
_chemical_melting_point          190
_chemical_name_systematic        2-(nitramino)pyridine
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method           'KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 98.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.331(4)
_cell_length_b                   3.678(3)
_cell_length_c                   17.0520(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      21.54
_cell_volume                     1137.2(10)
_computing_data_collection
'CAD-4 diffractometer software (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6136
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        '1.6 '
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.095
_refine_ls_extinction_coef       3.976E-6(6)
_refine_ls_extinction_method     'Stout & Jensen (1968) formula 17.16'
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    H_atoms:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.045*F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                1220
_reflns_number_total             1692
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            sk1128.cif
_cod_data_source_block           LRSA0244
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1137.3(7)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2007122