1,3,5,7,9,11,13,15-Octaazapentacyclo[9.5.1.1^3,9^.0^6,18^.0^14,17^]octadecane-4,8,12,16-tetrone monohydrate: a methylene-bridged glycoluril dimer
Ma, Pei-Hua; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Acta Crystallographica Section E 64 (2008) o1795–; doi:10.1107/S160053680802429X

data_2219433
_publ_section_title
;1,3,5,7,9,11,13,15-Octaazapentacyclo[9.5.1.1^3,9^.0^6,18^.0^14,17^]octadecane-4,8,12,16-tetrone
 monohydrate: a methylene-bridged glycoluril dimer
;
_journal_coeditor_code           SJ2521
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1795
_journal_paper_doi               10.1107/S160053680802429X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H12 N8 O4, H2 O'
_chemical_formula_moiety         'C10 H12 N8 O4, H2 O'
_chemical_formula_sum            'C10 H14 N8 O5'
_chemical_formula_weight         326.29
_chemical_name_common
;
1,1',6,6'-methylenebis(tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione)
monohydrate
;
_chemical_name_systematic
;1,3,5,7,9,11,13,15-Octaazapentacyclo[9.5.1.1^3,9^.0^6,18^.0^14,17^]octadecane-
4,8,12,16-tetrone
 monohydrate
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.292(3)
_cell_length_b                   12.286(4)
_cell_length_c                   4.9530(15)
_cell_measurement_reflns_used    616
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.58
_cell_volume                     626.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3977
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.049P)^2^+0.1538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                528
_reflns_number_total             616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2521.cif
_cod_data_source_block           I
_cod_original_cell_volume        626.2(3)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2219433
_cod_database_fobs_code          2219433