<i>N</i>,<i>N</i>-Dicyclohexylnitramine
Gajda, Katarzyna; Dziuk, Błażej; Daszkiewicz, Zdzisław; Zarychta, Bartosz; IUCrData 1 (2016) x161513–; doi:10.1107/S2414314616015133

data_1544231
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dicyclohexylnitramine
;
_journal_coeditor_code           HB4079
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161513
_journal_paper_doi               10.1107/S2414314616015133
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H22 N2 O2'
_chemical_formula_moiety         'C12 H22 N2 O2'
_chemical_formula_sum            'C12 H22 N2 O2'
_chemical_formula_weight         226.31
_chemical_name_common
;
<i>N</i>,<i>N</i>-Dicyclohexylnitramine
;
_chemical_name_systematic
;
<i>N</i>-Cyclohexyl-<i>N</i>-nitrocyclohexanamine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.852(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.91360(10)
_cell_length_b                   19.1658(4)
_cell_length_c                   10.8946(2)
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.987
_cell_measurement_theta_min      3.607
_cell_volume                     1234.14(4)
_computing_cell_refinement
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlisCCD (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8287
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_min         3.607
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0401P)^2^+0.1204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                1892
_reflns_number_total             2425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4079sup1.cif
_cod_data_source_block           I
_cod_database_code               1544231
_cod_database_fobs_code          1544231
_shelx_hkl_checksum              88695
_shelx_res_checksum              91111