Exceeding the oxygen content of liquid oxygen: bis(2,2,2-trinitroethyl) carbonate
Göbel, Michael; Thomas M. Klapötke; Acta Crystallographica Section C 64 (2008) o58–o60; doi:10.1107/S0108270107066632

data_2016430
_publ_section_title
;
 Exceeding the oxygen content of liquid oxygen:
 bis(2,2,2-trinitroethyl) carbonate
;
_journal_coeditor_code           GD3179
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o58
_journal_page_last               o60
_journal_paper_doi               10.1107/S0108270107066632
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C5 H4 N6 O15'
_chemical_formula_moiety         'C5 H4 N6 O15'
_chemical_formula_sum            'C5 H4 N6 O15'
_chemical_formula_weight         388.14
_chemical_name_common            Bis(2,2,2-trinitroethyl)carbonate
_chemical_name_systematic
;
bis(2,2,2-trinitroethyl) carbonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   10.8828(2)
_cell_length_b                   11.4746(2)
_cell_length_c                   20.9073(4)
_cell_measurement_reflns_used    5759
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.3042
_cell_measurement_theta_min      3.7376
_cell_volume                     2610.82(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
;
PLATON (Spek, 2003), SHELXL97 (Sheldrick, 1997), ORTEP-3
(Farrugia,
1997),
DIAMOND (Brandenburg & Putz, 2005) and publCIF (Westrip, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12846
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2765
_reflns_number_total             3795
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
_cod_original_cell_volume        2610.81(8)
_cod_database_code               2016430
_cod_database_fobs_code          2016430