1,3-Dinitrosoimidazolidine
Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 68 (2012) o2440–; doi:10.1107/S1600536812030796

data_2235747
_publ_section_title
;
 1,3-Dinitrosoimidazolidine
;
_journal_coeditor_code           BT5956
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2440
_journal_paper_doi               10.1107/S1600536812030796
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C3 H6 N4 O2'
_chemical_formula_moiety         'C3 H6 N4 O2'
_chemical_formula_sum            'C3 H6 N4 O2'
_chemical_formula_weight         130.1
_chemical_name_systematic
;
1,3-Dinitrosoimidazolidine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5154(2)
_cell_length_b                   5.43380(10)
_cell_length_c                   10.7104(2)
_cell_measurement_reflns_used    4445
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.84
_cell_measurement_theta_min      4.12
_cell_volume                     553.779(19)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120.
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini Ultra Cu) detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0081
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5160
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.96
_diffrn_reflns_theta_max         66.96
_diffrn_reflns_theta_min         9.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.86
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    86
_refine_ls_number_parameters     87
_refine_ls_number_reflns         522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0125
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                514
_reflns_number_total             522
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt5956.cif
_cod_data_source_block           I
_cod_database_code               2235747
_cod_database_fobs_code          2235747