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_7202229
_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, 6(H2 O)'
_chemical_formula_sum            'C6 H24 N2 O6'
_chemical_formula_weight         220.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.590(6)
_cell_angle_beta                 108.320(6)
_cell_angle_gamma                99.448(6)
_cell_formula_units_Z            8
_cell_length_a                   12.5426(10)
_cell_length_b                   12.6014(9)
_cell_length_c                   17.2689(13)
_cell_measurement_reflns_used    18481
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      1.28
_cell_volume                     2485.6(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)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.711
_diffrn_measured_fraction_theta_max 0.711
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16189
_diffrn_reflns_theta_full        22.75
_diffrn_reflns_theta_max         22.75
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(R.H. Blessing, Acta Cryst. (1995) A51 33-38)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.2831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                3680
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807303a.txt
_cod_data_source_block           CCDC634614
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202229