5,5'-Bis-(trinitromethyl)-3,3'-bi-(1,2,4-oxadiazole): a stable ternary CNO-compound with high density
M. A. Kettner; T. M. Klapotke; Chem.Commun. 50 (2014) 2268–; doi:10.1039/c3cc49879d

data_7112021
_publ_section_title
;
 5,5'-Bis-(trinitromethyl)-3,3'-bi-(1,2,4-oxadiazole): a stable ternary
 CNO-compound with high density
;
_journal_name_full               Chem.Commun.
_journal_page_first              2268
_journal_paper_doi               10.1039/c3cc49879d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C6 N10 O14'
_chemical_formula_sum            'C6 N10 O14'
_chemical_formula_weight         436.123
_chemical_name_common            TNM2-BOD
_chemical_name_systematic        bis(fluorodinitromethyl)bis(1,2,4-oxadiazole)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Sat Jul 13 13:38:24 2013'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.936(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6840(5)
_cell_length_b                   5.8606(3)
_cell_length_c                   23.5393(11)
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3530
_cell_measurement_theta_min      4.5160
_cell_volume                     1436.50(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -51.00   42.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994   57.0000    0.0000 93

  2 omega  -91.00    0.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  129.0000  125.0000 91

  3 omega -103.00  -58.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  150.0000 45

  4 omega -104.00   25.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994    0.0000  -30.0000 129

  5 omega   32.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -179.0000  120.0000 80

  6 omega  -41.00   39.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -57.0000   90.0000 80

  7 omega   -3.00   64.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000   30.0000 67

  8 omega   -3.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  -60.0000 105

  9 omega   -3.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  120.0000 104

 10 omega   -3.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000 -150.0000 105

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0520047000
_diffrn_orient_matrix_UB_12      0.0743662000
_diffrn_orient_matrix_UB_13      0.0006824000
_diffrn_orient_matrix_UB_21      -0.0147619000
_diffrn_orient_matrix_UB_22      0.0055597000
_diffrn_orient_matrix_UB_23      -0.0308961000
_diffrn_orient_matrix_UB_31      -0.0414435000
_diffrn_orient_matrix_UB_32      -0.0952755000
_diffrn_orient_matrix_UB_33      -0.0012373000
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20654
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.18
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.01660(17)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0226P)^2^+2.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2515
_reflns_number_total             2909
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc49879d.txt
_cod_data_source_block           manuscript
_cod_database_code               7112021