<i>N</i>-(2-Pyridinium)urea nitrate
Velikova, Velichka; Bakardjeva,Snejana; Angelova,Olyana; Acta Crystallographica Section C 55 (1999) 1328–1330; doi:10.1107/S0108270199000876

data_2008794
_publ_section_title
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 <i>N</i>-(2-Pyridinium)urea nitrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1328
_journal_page_last               1330
_journal_paper_doi               10.1107/S0108270199000876
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H8 N3 O +, N O3 -'
_chemical_formula_sum            'C6 H8 N4 O4'
_chemical_formula_weight         200.16
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.070(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0861(10)
_cell_length_b                   12.198(2)
_cell_length_c                   13.760(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      20.55
_cell_volume                     848.9(3)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4  (Enraf-Nonius, 1988)'
_computing_data_reduction        'DATARED (Vassilev, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3950
_diffrn_reflns_reduction_process
;
  F^2^ = (Int-2*(BgL+BgR))*ATN/(NPI*LP)
  \s(F^2^) = (Int+4*(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_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1348
_reflns_number_total             1862
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1296.cif
_cod_data_source_block           LRSA0261
_cod_depositor_comments
;
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 
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_cod_original_cell_volume        848.8(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008794