3,3-Dinitratooxetane - an important leap towards energetic oxygen-rich monomers and polymers.
Born, Max; Fessard, Thomas C.; Göttemann, Lucas; Klapötke, Thomas M; Stierstorfer, Jörg; Voggenreiter, Michael; Chemical communications (Cambridge, England) 57 (2021) 2804–2807; doi:10.1039/d1cc00466b

data_7127940
_publ_section_title
;
 3,3-Dinitratooxetane - an important leap towards energetic oxygen-rich
 monomers and polymers.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2804
_journal_page_last               2807
_journal_paper_doi               10.1039/d1cc00466b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C3 H4 N2 O7'
_chemical_formula_sum            'C3 H4 N2 O7'
_chemical_formula_weight         180.08
_chemical_name_common            3,3-dinitrato-oxetane
_chemical_name_systematic        3,3-dinitrato-oxetane
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-03-04
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.46(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.259(2)
_cell_length_b                   12.501(3)
_cell_length_c                   5.7467(11)
_cell_measurement_reflns_used    521
_cell_measurement_temperature    107(2)
_cell_measurement_theta_max      26.3460
_cell_measurement_theta_min      2.2030
_cell_volume                     664.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Microsoft Word 2016'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      107(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  49.00   1.00   30.00    --  -20.45  77.00-120.00  100
  2  \w    -53.00  50.00   1.00   30.00    --  -20.45  77.00 120.00  103
  3  \w     -8.00  94.00   1.00   30.00    --   21.23  77.00   0.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0034246000
_diffrn_orient_matrix_UB_12      -0.0561052000
_diffrn_orient_matrix_UB_13      0.0176729000
_diffrn_orient_matrix_UB_21      0.0758842000
_diffrn_orient_matrix_UB_22      -0.0036096000
_diffrn_orient_matrix_UB_23      -0.0107158000
_diffrn_orient_matrix_UB_31      0.0106548000
_diffrn_orient_matrix_UB_32      0.0077711000
_diffrn_orient_matrix_UB_33      0.1217283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3348
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.739
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0749
_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^)+(0.0391P)^2^+0.9803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                822
_reflns_number_total             1313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00466b2.cif
_cod_data_source_block           px075
_cod_depositor_comments          'Adding full bibliography for 7127940.cif.'
_cod_original_cell_volume        664.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127940
_shelx_res_checksum              6571
_shelx_hkl_checksum              49249