<i>N</i>-(2-Amino-3-pyridyl)urea monohydrate
Li, Nai-Gen; Tao, Rui-Min; Fu, Bang-Feng; Acta Crystallographica Section E 63 (2007) o4228–; doi:10.1107/S1600536807047526

data_2215989
_publ_section_title
;
 <i>N</i>-(2-Amino-3-pyridyl)urea monohydrate
;
_journal_coeditor_code           HK2332
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4228
_journal_paper_doi               10.1107/S1600536807047526
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H9 N4 O , H2 O'
_chemical_formula_moiety         'C6 H9 N4 O , H2 O'
_chemical_formula_sum            'C6 H11 N4 O2'
_chemical_formula_weight         171.19
_chemical_name_systematic
;
<i>N</i>-(2-Amino-3-pyridyl)urea monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.084(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8769(14)
_cell_length_b                   4.002(2)
_cell_length_c                   15.4412(17)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.897
_cell_measurement_theta_min      2.643
_cell_volume                     726.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4336
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       0.10(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1781P)^2^+0.01P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                871
_reflns_number_total             1400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2332.cif
_cod_data_source_block           I
_cod_original_cell_volume        726.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215989
_cod_database_fobs_code          2215989