<i>N</i>-(2-Pyridyl)urea
Velichka Velikova; Olyana Angelova; Krassimir Kossev; Acta Crystallographica Section C 53 (1997) 1273–1275; doi:10.1107/S0108270197004782

data_2006517
_publ_section_title
;
 <i>N</i>-(2-Pyridyl)urea
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1273
_journal_page_last               1275
_journal_paper_doi               10.1107/S0108270197004782
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     '(C5 N H4) N H C  (N H2) O'
_chemical_formula_sum            'C6 H7 N3 O'
_chemical_formula_weight         137.14
_chemical_name_systematic        N-(2-Pyridyl)urea
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'as coded in SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.339(4)
_cell_length_b                   5.480(2)
_cell_length_c                   18.208(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      19.96
_cell_volume                     1328.1(7)
_computing_data_collection       'CAD4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; Unpublished)'
_computing_structure_refinement  'SDP/PDP User's Guide'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/\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  0.037
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3340
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.231
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.449
_refine_ls_goodness_of_fit_obs   1.028
_refine_ls_hydrogen_treatment    'H-atom positional parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/[\s^2^(F) + (0.039F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.075
_refine_ls_wR_factor_obs         .053
_reflns_number_observed          1097
_reflns_number_total             1768
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            mu1272.cif
_cod_data_source_block           LRSA0232
_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 'none' 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        1328.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006517