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_7208656
_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         193.08
_chemical_name_systematic        '1,4-diazabicyclo(2.2.2)octane hydrobromide'
_space_group_IT_number           29
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_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.1290(4)
_cell_length_b                   12.7912(4)
_cell_length_c                   11.0668(4)
_cell_measurement_temperature    478
_cell_volume                     1716.95(10)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      478
_diffrn_detector                 'PSD detector system OBI'
_diffrn_detector_type            'IP technology = OBI'
_diffrn_measurement_device_type  'goniometer Huber'
_diffrn_radiation_monochromator  'Si(111) double crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5385(1)
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_pd_char_colour                  white
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_pd_meas_2theta_range_inc        0.004001
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_pd_meas_2theta_range_min        5.02400
_pd_meas_number_of_points        6244
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.004001
_pd_proc_2theta_range_max        29.9981
_pd_proc_2theta_range_min        5.0261
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.0963
_pd_proc_ls_prof_wR_expected     0.8012
_pd_proc_ls_prof_wR_factor       1.4437
_pd_proc_wavelength              0.538501
_pd_spec_mounting                '0.3 mm glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     28
_refine_ls_number_reflns         932
_refine_ls_number_restraints     134
_refine_ls_R_I_factor            5.9364
_cod_data_source_file            c2ce25359c.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7208656
_pd_proc_ls_prof_cr_factor       16.7091
_pd_proc_ls_prof_cwr_factor      12.5845
_pd_proc_ls_prof_cwr_expected    6.9842
_pd_proc_ls_prof_chi2            3.2467
_pd_proc_ls_prof_echi2           3.2467