3,7-Di-<i>tert</i>-butyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonane
Flippen-Anderson, Judith L.; Axenrod, Theodore; Sun, Jianguang; Gilardi, Richard D.; Acta Crystallographica Section E 57 (2001) o1128–o1129; doi:10.1107/S1600536801018153

data_2200747
_publ_section_title
;
 3,7-Di-<i>tert</i>-butyl-1,5-dinitro-3,7-diazabicyclo[3.3.1]nonane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1128
_journal_page_last               o1129
_journal_paper_doi               10.1107/S1600536801018153
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H28 N4 O4'
_chemical_formula_moiety         'C15 H28 N4 O4'
_chemical_formula_sum            'C15 H28 N4 O4'
_chemical_formula_weight         328.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9782(2)
_cell_length_b                   9.93820(10)
_cell_length_c                   30.5174(4)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0
_cell_measurement_theta_min      3.0
_cell_volume                     3568.35(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXTL 5.1'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full .920
_diffrn_measured_fraction_theta_max .920
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17521
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.0
_diffrn_reflns_theta_min         3.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .734
_exptl_absorpt_correction_T_max  .929
_exptl_absorpt_correction_T_min  .622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .06
_refine_diff_density_max         .255
_refine_diff_density_min         -.328
_refine_ls_extinction_coef       .0080(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .028
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1273P)^2^+0.8387P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .195
_reflns_number_gt                4673
_reflns_number_total             5860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6063.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200747
_cod_database_fobs_code          2200747