Dense energetic salts of N,N′-dinitrourea (DNU)
Ye, Chengfeng; Gao, Haixiang; Twamley, Brendan; Shreeve, Jean’ne M.; New Journal of Chemistry 32 (2008) 317–; doi:10.1039/b712417a

data_7051804
_publ_section_title
;
 Dense energetic salts of N,N&#x2032;-dinitrourea (DNU)
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              317
_journal_paper_doi               10.1039/b712417a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C1 H2 N4 O5'
_chemical_formula_sum            'C H2 N4 O5'
_chemical_formula_weight         150.07
_chemical_name_common            DNU
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_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                   12.0015(9)
_cell_length_b                   17.6425(13)
_cell_length_c                   4.5555(4)
_cell_measurement_reflns_used    2824
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      4.10
_cell_volume                     964.57(13)
_computing_cell_refinement       'Bruker, 2006; APEX2, SAINT+ v.7.23a'
_computing_data_collection       'Bruker, 2006; APEX2v2.1-RC12'
_computing_data_reduction        'Bruker, 2006; APEX2, SAINT+ v.7.23a'
_computing_molecular_graphics    'Bruker, 2003; XP, SHELXTL v.6.14'
_computing_publication_material  'Bruker, 2001; APEX2, XCIF v.6.12'
_computing_structure_refinement  'Bruker, 2003; XL,SHELXTL v.6.14''
_computing_structure_solution    'Bruker, 2003; XS, SHELXTL v.6.14'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3712
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 ; Bruker, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         389
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.7359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                379
_reflns_number_total             389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b712417a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Fdd2
_cod_original_formula_sum        'C1 H2 N4 O5'
_cod_database_code               7051804