Hydrogen bonding in the perhydrate and hydrates of 1,4-diazabicyclo[2.2.2]octane (DABCO)
Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Lörting, Thomas; Schottenberger, Herwig; CrystEngComm 10 (2008) 1638–; doi:10.1039/b807303a

data_7202227
_publ_section_title
;
 Hydrogen bonding in the perhydrate and hydrates of
 1,4-diazabicyclo[2.2.2]octane (DABCO)
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1638
_journal_paper_doi               10.1039/b807303a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C6 H12 N2, 1.7(H2O2), 0.3(H2O)'
_chemical_formula_sum            'C6 H16 N2 O3.7'
_chemical_formula_weight         176.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-10-06T16:43:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0860(17)
_cell_length_b                   12.0860(17)
_cell_length_c                   12.0361(19)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.38
_cell_volume                     1758.1(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6709
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.38
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling and absorption correction - V2.06
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath-shaped
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.055(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         948
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+1.0460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                789
_reflns_number_total             948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807303a.txt
_cod_data_source_block           bisperhydrate_CCDC634612
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C6 H16 N2 O3.70 '
_cod_database_code               7202227