Bis(hydrazinium) <i>N</i>,<i>N</i>'-Dinitroethylenediaminate(2 ‒)
Bircher, H.-R.; Ochsenbein, P.; Hauser, J.; Bürgi, H.-B.; Acta Crystallographica Section C 52 (1996) 2002–2004; doi:10.1107/S0108270196002521

data_2005260
_publ_section_title
;
 Bis(hydrazinium) <i>N</i>,<i>N</i>'-Dinitroethylenediaminate(2 --)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2002
_journal_page_last               2004
_journal_paper_doi               10.1107/S0108270196002521
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2N2 H5 1+, C2 H2 N4 O4 2-'
_chemical_formula_moiety         '(N2 H5 1+)2, C2 H2 N4 O4 1-'
_chemical_formula_sum            'C2 H12 N8 O4'
_chemical_formula_weight         212.22
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.432(1)
_cell_length_b                   3.769(1)
_cell_length_c                   21.959(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      9.3
_cell_volume                     447.38(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'Xtal3.2 BONDLA (Dreissig, Doherty, Stewart & Hall, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3059
_diffrn_reflns_theta_max         32.46
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        10.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_meas      1.594
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.127(14)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0609P)^2^ + 0.0403P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1006
_refine_ls_wR_factor_obs         0.0897
_reflns_number_observed          1240
_reflns_number_total             1606
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1171.cif
_cod_data_source_block           edna
_cod_original_cell_volume        447.4(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C2 H12 O4 N8'
_cod_database_code               2005260