Crystal and Molecular Structure of 2-nitro-1-ureidoguanidine
A.M. Astakhov; A.D. Vasilev; M.S. Molokeev; Yu.V. Kekin; L.A. Kruglyakova; R.S. Stepanov; Journal of Structural Chemistry 44 (2003) 326–329; doi:10.1023/A:1025579614640

data_1529383
_publ_section_title
;
 Crystal and Molecular Structure of 2-nitro-1-ureidoguanidine
;
_journal_issue                   2
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              326
_journal_page_last               329
_journal_paper_doi               10.1023/A:1025579614640
_journal_volume                  44
_journal_year                    2003
_chemical_formula_sum            'C2 H6 N6 O3'
_chemical_formula_weight         162.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.896(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4690(2)
_cell_length_b                   15.5660(10)
_cell_length_c                   9.4131(7)
_cell_measurement_temperature    293(2)
_cell_volume                     652.43(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.930
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1321
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         70.059
_diffrn_reflns_theta_min         5.502
_exptl_absorpt_coefficient_mu    1.308
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             336
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.2615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                995
_reflns_number_total             1157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            C2H6N6O3.cif
_cod_data_source_block           x
_cod_database_code               1529383
_cod_database_fobs_code          1529383
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              76364
_shelx_hkl_checksum              4752