Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data
Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.; Acta Crystallographica Section B 55 (1999) 554–562; doi:10.1107/S010876819900213X

data_2002918
_publ_section_title
;
 Crystal and molecular structures of
 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile
 (C~7~H~11~N~5~O~2~) and
 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one
 monohydrate (C~6~H~6~N~6~O~4~&#x00B7;H~2~O) from X-ray, synchrotron and
 neutron powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              554
_journal_page_last               562
_journal_paper_doi               10.1107/S010876819900213X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H6 N6 O4, H2 O'
_chemical_formula_sum            'C6 H8 N6 O5'
_chemical_formula_weight         244.18
_chemical_name_systematic
;
3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine 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'
_cell_angle_alpha                90.00000(10)
_cell_angle_beta                 92.867(8)
_cell_angle_gamma                90.00000(10)
_cell_formula_units_Z            4
_cell_length_a                   17.576(3)
_cell_length_b                   10.900(2)
_cell_length_c                   4.6738(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295(2)
_cell_volume                     894.3(3)
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_molecular_graphics    'PLUTON-92 (Spek, 1992)'
_computing_publication_material  MRIA
_computing_structure_refinement  MRIA
_computing_structure_solution
'DIRDIF-92, MRIA, PATSEE, POWSIM, SIRPOW.92, SHELXS96'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_radiation_monochromator  'Si 111 double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.95044(2)
_exptl_absorpt_coefficient_mu    1.388
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.75
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    17
_refine_ls_number_parameters     126
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.88
_refine_ls_shift/su_max          .10
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            an0555.cif
_cod_data_source_block           II2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002918