Polymorphs of DABCO monohydrate as structural analogues of NaCl
Wicher, Barbara; Gdaniec, Maria; Acta Crystallographica Section C 66 (2010) o270–o273; doi:10.1107/S0108270110015428

data_2017684
_publ_section_title
;
 Polymorphs of DABCO monohydrate as structural analogues of NaCl
;
_journal_coeditor_code           SF3127
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o270
_journal_page_last               o273
_journal_paper_doi               10.1107/S0108270110015428
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H12 N2 , H2 O'
_chemical_formula_moiety         'C6 H12 N2 , H2 O'
_chemical_formula_sum            'C6 H14 N2 O'
_chemical_formula_weight         130.19
_chemical_name_common            'DABCO monohydrate'
_chemical_name_systematic
;
1,4-Diazabicyclo[2.2.2]octane monohydrate
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   11.03798(15)
_cell_length_b                   11.03798(15)
_cell_length_c                   15.2660(2)
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      75.63
_cell_measurement_theta_min      4.61
_cell_volume                     1610.78(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Oxford SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova Cu X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0093
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7274
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.83
_diffrn_reflns_theta_min         4.63
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          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^)+(0.0783P)^2^+0.2665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2183
_reflns_number_total             2212
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3127.cif
_cod_data_source_block           II
_cod_database_code               2017684
_cod_database_fobs_code          2017684