Disodium 3-oxobutane-2,2-diylbis(diazeniumdiolate) dihydrate
Arulsamy, Navamoney; Bohle, D. Scott; Acta Crystallographica Section E 61 (2005) m838–m840; doi:10.1107/S1600536805009803

data_2205784
_publ_section_title
;
 Disodium 3-oxobutane-2,2-diylbis(diazeniumdiolate) dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m838
_journal_page_last               m840
_journal_paper_doi               10.1107/S1600536805009803
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '2Na + , C4 H6 N4 O5 2- , 2H2 O'
_chemical_formula_moiety         '2Na + , C4 H6 N4 O5 2- , 2H2 O'
_chemical_formula_sum            'C4 H10 N4 Na2 O7'
_chemical_formula_weight         272.14
_chemical_name_systematic
;
Disodium 3-oxobutane-2,2-diylbis(diazeniumdiolate) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.620(10)
_cell_angle_beta                 103.420(10)
_cell_angle_gamma                96.890(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6250(10)
_cell_length_b                   8.5250(10)
_cell_length_c                   9.821(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.82
_cell_volume                     534.07(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, Year?)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       chunk
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.5532P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                1751
_reflns_number_total             1854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6232.cif
_cod_data_source_block           I
_cod_database_code               2205784
_cod_database_fobs_code          2205784