1,5-Diacetyl-7,7-dinitro-1,5-diazacyclooctan-3-one ethylene acetal
Gilardi, Richard D.; Axenrod, Theodore; Guan, Xiao-Pei; Flippen-Anderson, Judith L.; Acta Crystallographica Section E 57 (2001) o1185–o1186; doi:10.1107/S1600536801019018

data_2200752
_publ_section_title
;
 1,5-Diacetyl-7,7-dinitro-1,5-diazacyclooctan-3-one ethylene acetal
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1185
_journal_page_last               o1186
_journal_paper_doi               10.1107/S1600536801019018
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H18 N4 O8'
_chemical_formula_moiety         'C12 H18 N4 O8'
_chemical_formula_sum            'C12 H18 N4 O8'
_chemical_formula_weight         346.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.9560(2)
_cell_length_b                   9.78850(10)
_cell_length_c                   18.28980(10)
_cell_measurement_reflns_used    7327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.1
_cell_measurement_theta_min      4.7
_cell_volume                     3048.41(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .961
_diffrn_measured_fraction_theta_max .961
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Gobel mirrors'
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0373
_diffrn_reflns_av_sigmaI/netI    .0260
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21447
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  .864
_exptl_absorpt_correction_T_min  .670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .10
_refine_diff_density_max         .240
_refine_diff_density_min         -.259
_refine_ls_extinction_coef       .0109(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .0445
_refine_ls_R_factor_gt           .0404
_refine_ls_shift/su_max          .031
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.2099P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1134
_reflns_number_gt                4537
_reflns_number_total             5243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6068.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/c'
_cod_database_code               2200752
_cod_database_fobs_code          2200752