5-Hydrazino-1,3-dimethyl-4-nitro-1<i>H</i>-pyrazole
Abu-Safieh, Kayed A.; Khanfer, Monther; Al-Far, Rawhi; Ali, Basem Fares; Maichle-Moessmer, C.; Abu-Rayyan, Ahmad; Acta Crystallographica Section E 63 (2007) o3814–o3815; doi:10.1107/S1600536807039517

data_2215103
_publ_section_title
;
 5-Hydrazino-1,3-dimethyl-4-nitro-1<i>H</i>-pyrazole
;
_journal_coeditor_code           GG3110
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3814
_journal_page_last               o3815
_journal_paper_doi               10.1107/S1600536807039517
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H9 N5 O2'
_chemical_formula_moiety         'C5 H9 N5 O2'
_chemical_formula_sum            'C5 H9 N5 O2'
_chemical_formula_weight         171.17
_chemical_name_common            Adnan620
_chemical_name_systematic
;
5-Hydrazino-1,3-dimethyl-4-nitro-1H-pyrazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3129(3)
_cell_length_b                   14.340(3)
_cell_length_c                   12.869(4)
_cell_measurement_reflns_used    1846
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.135
_cell_volume                     1534.1(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'XCIF in SHELXTL'
_computing_structure_refinement  'XL in SHELXTL'
_computing_structure_solution    'XS in SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \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  0.027
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4386
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Shape Tracing Software; Rigaku, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.0061(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0736P)^2^+0.0821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1233
_reflns_number_total             1846
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3110.cif
_cod_data_source_block           I
_cod_database_code               2215103
_cod_database_fobs_code          2215103