<i>cis</i>-1,5-Diamino-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione
Modric, N.; Poje, M.; Vickovic, I.; Acta Crystallographica Section C 51 (1995) 2594–2595; doi:10.1107/S0108270195008122

data_2004269
_publ_contact_author
;
      Prof. Dr. Mirko Poje
      Laboratory of Organic Chemistry
      Faculty of Science, University of Zagreb
      Strossmayerov trg 14
      Zagreb, Croatia
;
_publ_section_title
;
 <i>cis</i>-1,5-Diamino-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2594
_journal_page_last               2595
_journal_paper_doi               10.1107/S0108270195008122
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C4 H8 N6 O2'
_chemical_formula_structural
;
?
;
_chemical_formula_sum            'C4 H8 N6 O2'
_chemical_formula_weight         172.15
_chemical_melting_point_gt       600
_chemical_name_systematic
;
cis-1,5-diamino-2,4,6,8-tetraazabicyclo[3.3.0]octan3,7-dione
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.640(3)
_cell_length_b                   10.618(4)
_cell_length_c                   5.976(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      13
_cell_volume                     658.2(4)
_computing_cell_refinement       'Philips PW1100/20 software 1976'
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction        'locally written software'
_computing_molecular_graphics    'ORTEP92 (Vickovi\'c, 1994)'
_computing_publication_material  'CSU (Vickovi\'c, 1988)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1142
_diffrn_reflns_theta_max         69.96
_diffrn_reflns_theta_min         5.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7372
_exptl_crystal_density_meas      1.73
_exptl_crystal_density_method    'flotation in bromoform/dichloromethane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.318
_refine_ls_extinction_coef       0.113(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.289
_refine_ls_goodness_of_fit_obs   1.291
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_restrained_S_obs      1.291
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.4406P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1207
_reflns_number_observed          1138
_reflns_number_total             1142
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1136.cif
_cod_data_source_block           orthoxmd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>600 K' was changed to
'600' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.4406P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.4406P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004269