Energetic Sila-Nitrocarbamates: Silicon Analogues of Neo-Pentane Derivatives.
Axthammer, Quirin J.; Klapötke, Thomas M; Krumm, Burkhard; Reith, Thomas; Inorganic chemistry 55 (2016) 4683–4692; doi:10.1021/acs.inorgchem.6b00602

data_4347785
_publ_section_title
;
 Energetic Sila-Nitrocarbamates: Silicon Analogues of Neo-Pentane
 Derivatives.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4683
_journal_page_last               4692
_journal_paper_doi               10.1021/acs.inorgchem.6b00602
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C6 H12 N4 O8 Si'
_chemical_formula_sum            'C6 H12 N4 O8 Si'
_chemical_formula_weight         296.267
_chemical_name_common
'(dimethylsilanediyl)bis(methylene) bis(nitrocarbamate)'
_chemical_name_systematic
'(dimethylsilanediyl)bis(methylene) bis(nitrocarbamate)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Mar 19 05:50:08 2015'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.530(4)
_cell_angle_beta                 87.158(5)
_cell_angle_gamma                81.859(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2240(5)
_cell_length_b                   7.4110(4)
_cell_length_c                   12.2810(6)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.9820
_cell_measurement_theta_min      4.4870
_cell_volume                     646.34(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -47.00   47.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957   57.0000  150.0000 188

  2 omega  -25.00   22.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957  -99.0000  -90.0000 94

  3 omega  -47.00   47.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957   57.0000  -90.0000 188

  4 omega  -20.00    7.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957  -99.0000  150.0000 54

  5 omega  -54.00  -24.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957   77.0000    0.0000 60

  6 omega  -45.00   41.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957   38.0000  -90.0000 172

  7 omega   -5.00   22.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957  -99.0000 -150.0000 54

  8 omega  -94.00    0.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2957  -57.0000    0.0000 188

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0009465000
_diffrn_orient_matrix_UB_12      0.0051255000
_diffrn_orient_matrix_UB_13      -0.0579981000
_diffrn_orient_matrix_UB_21      0.0119120000
_diffrn_orient_matrix_UB_22      -0.0970948000
_diffrn_orient_matrix_UB_23      0.0032130000
_diffrn_orient_matrix_UB_31      -0.0985165000
_diffrn_orient_matrix_UB_32      0.0016360000
_diffrn_orient_matrix_UB_33      0.0029482000
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5515
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.12
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0512P)^2^+0.1133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2141
_reflns_number_total             2622
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b00602_si_002.cif
_cod_data_source_block           2b
_cod_original_cell_volume        646.34(6)
_cod_database_code               4347785
loop_