2,5-Dinitro-7,9-dioxa-2,5-diazabicyclo[4.3.0]nonan-8-one
Gilardi, Richard D.; Butcher, Ray J.; Acta Crystallographica Section E 57 (2001) o913–o915; doi:10.1107/S1600536801014131

data_2200733
_publ_section_title
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 2,5-Dinitro-7,9-dioxa-2,5-diazabicyclo[4.3.0]nonan-8-one
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o913
_journal_page_last               o915
_journal_paper_doi               10.1107/S1600536801014131
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H6 N4 O7'
_chemical_formula_moiety         'C5 H6 N4 O7'
_chemical_formula_sum            'C5 H6 N4 O7'
_chemical_formula_weight         234.14
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.609(2)
_cell_length_b                   8.4266(12)
_cell_length_c                   6.9097(8)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.96
_cell_measurement_theta_min      2.79
_cell_volume                     850.61(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0404
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1049
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .173
_exptl_absorpt_correction_T_max  .99210
_exptl_absorpt_correction_T_min  .94713
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Wuensch & Prewitt; 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .39
_exptl_crystal_size_min          .03
_refine_diff_density_max         .239
_refine_diff_density_min         -.191
_refine_ls_extinction_coef       .025(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          .0672
_refine_ls_R_factor_gt           .0455
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.4504P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1111
_reflns_number_gt                805
_reflns_number_total             1049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6044.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2200733
_cod_database_fobs_code          2200733