#------------------------------------------------------------------------------ #$Date: 2018-06-17 16:45:41 +0100 (Sun, 17 Jun 2018) $ #$Revision: 208466 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000715.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000715 loop_ _publ_author_name 'Gilardi, R.' 'George, C.' 'Flippen-Anderson, J. L.' _publ_section_title ; Structure of 6,8-diacetyl-2,4-dinitro-2,4,6,8-tetraazabicyclo[3.3.0]octane ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1532 _journal_page_last 1533 _journal_paper_doi 10.1107/S0108270191014968 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C8 H12 N6 O6' _chemical_formula_weight 288.22 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.4820(10) _cell_length_b 11.844(2) _cell_length_c 11.943(2) _cell_volume 1199.8(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 1.15 _exptl_crystal_density_diffrn 1.596 _exptl_crystal_F_000 600 _cod_data_source_file hh0606.cif _cod_data_source_block hh0606a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 ; _cod_original_cell_volume 1199.8(4) _cod_database_code 2000715 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .7326(3) .2537(2) .3635(3) .0350(10) N(2) .8669(3) .2012(2) .3087(2) .0430(10) C(3) .8539(4) .2000(3) .1885(3) .0510(10) N(4) .6905(3) .2375(2) .1713(2) .0400(10) C(5) .6001(3) .2536(2) .2750(3) .0350(10) N(6) .5334(3) .3650(2) .2820(2) .0380(10) C(7) .6528(3) .4452(3) .3186(3) .0420(10) N(8) .7572(3) .3734(2) .3846(2) .0390(10) N(2') .9393(3) .1090(2) .3573(3) .0570(10) O(2A) .9125(4) .0908(2) .4555(3) .0800(10) O(2B) 1.0326(3) .0575(2) .2977(3) .0800(10) N(4') .6153(3) .1944(2) .0802(2) .0470(10) O(4A) .6979(4) .1576(2) .0048(2) .0710(10) O(4B) .4728(3) .2016(2) .0787(2) .0590(10) C(6') .3791(3) .3988(3) .2730(3) .0410(10) O(6) .3508(2) .5002(2) .2737(2) .0550(10) C(9) .2531(4) .3113(3) .2653(3) .0530(10) C(8') .8525(4) .4085(3) .4696(3) .0440(10) O(8) .9268(3) .3407(2) .5242(2) .0670(10) C(10) .8576(4) .5335(3) .4907(3) .0570(10) H(1) .723(4) .214(3) .422(3) .038 H(3A) .917(5) .238(3) .149(3) .056 H(3B) .876(4) .116(3) .158(3) .056 H(5) .519(4) .193(3) .284(3) .039 H(7A) .707(4) .489(3) .255(3) .047 H(7B) .608(4) .505(3) .359(3) .047 H(9A) .2889 .2428 .3000 .063 H(9B) .2290 .2971 .1880 .063 H(9C) .1601 .3376 .3030 .063 H(10A) .8544 .5728 .4203 .068 H(10B) .9531 .5524 .5295 .068 H(10C) .7685 .5553 .5353 .068 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) N(2) 1.453(4) C(1) N(8) 1.455(4) N(2) N(2') 1.380(4) N(4) C(5) 1.470(4) C(5) N(6) 1.438(3) N(6) C(6') 1.373(4) N(8) C(8') 1.364(4) N(2') O(2B) 1.226(4) N(4') O(4B) 1.212(4) C(6') C(9) 1.492(4) C(8') C(10) 1.502(5) C(1) C(5) 1.543(4) N(2) C(3) 1.440(4) C(3) N(4) 1.470(4) N(4) N(4') 1.360(4) N(6) C(7) 1.456(4) C(7) N(8) 1.459(4) N(2') O(2A) 1.214(5) N(4') O(4A) 1.222(4) C(6') O(6) 1.225(4) C(8') O(8) 1.211(4)