Reverse sequence of transitions in prototypic relaxor 1,4-diazabicyclo[2.2.2]octane
Nowicki, Waldemar; Olejniczak, Anna; Andrzejewski, Michał; Katrusiak, Andrzej; CrystEngComm 14 (2012) 6428–; doi:10.1039/c2ce25359c

data_7208657
_publ_section_title
;
 Reverse sequence of transitions in prototypic relaxor
 1,4-diazabicyclo[2.2.2]octane
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6428
_journal_paper_doi               10.1039/c2ce25359c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C6 H13 N2, Br'
_chemical_formula_sum            'C6 H13 Br N2'
_chemical_formula_weight         193.09
_chemical_name_common
;
dabcoHBr
;
_chemical_name_systematic
;
1,4-diazabicyclo[2.2.2]octane hydrobromide
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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            4
_cell_length_a                   7.542(4)
_cell_length_b                   10.176(5)
_cell_length_c                   10.161(5)
_cell_measurement_pressure       400000
_cell_measurement_reflns_used    2424
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      3.36
_cell_volume                     779.8(7)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_molecular_graphics
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.557
_diffrn_measured_fraction_theta_max 0.557
_diffrn_measurement_device_type  'Kuma KM4CCD \k geometry'
_diffrn_measurement_method
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2424
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    5.189
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Pozna\'n.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         611
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                515
_reflns_number_total             611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25359c.txt
_cod_data_source_block           dabcoHBrII
_cod_original_cell_volume        779.9(7)
_cod_original_sg_symbol_Hall     ' C 2c -2'
_cod_database_code               7208657