Metal-free enantiomorphic perovskite [dabcoH<sub>2</sub>]<sup>2+</sup>[H<sub>3</sub>O]<sup>+</sup>Br<sup>-</sup> <sub>3</sub> and its one-dimensional polar polymorph.
Budzianowski, Armand; Petřiček, Vaclav; Katrusiak, Andrzej; IUCrJ 9 (2022) 544–550; doi:10.1107/S2052252522006406

data_1571165
_publ_section_title
;
 Metal-free enantiomorphic perovskite
 [dabcoH<sub>2</sub>]<sup>2+</sup>[H<sub>3</sub>O]<sup>+</sup>Br<sup>-</sup>
 <sub>3</sub> and its one-dimensional polar polymorph.
;
_journal_issue                   'Pt 5'
_journal_name_full               IUCrJ
_journal_page_first              544
_journal_page_last               550
_journal_paper_doi               10.1107/S2052252522006406
_journal_volume                  9
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C6 H14 N2, 3 Br, H3 O,'
_chemical_formula_sum            'C6 H17 Br3 N2 O'
_chemical_formula_weight         372.94
_chemical_name_common            'dabco hydronium tri-bromide'
_chemical_name_systematic
;
(1,4-diazabicyclo[2.2.2]octane) hydronium tri-bromide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           158
_space_group_name_Hall           'P 3 -2"c'
_space_group_name_H-M_alt        'P 3 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-03 deposited with the CCDC. 2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.04250(10)
_cell_length_b                   16.04250(10)
_cell_length_c                   7.9666(7)
_cell_measurement_reflns_used    15432
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      71.1500
_cell_measurement_theta_min      5.4960
_cell_volume                     1775.61(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.39.25a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
X-Seed (Barbour, 2020) 
ShelXle (Hubschle et al., 2011)
Persistence of Vision Pty. Ltd. (2004). 
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4922
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37462
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.234
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.368
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.00143(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.2214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2033
_reflns_number_total             2269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ct5016.cif
_cod_data_source_block           dabco1_h168b6_abs2
_cod_database_code               1571165
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.067
_shelx_estimated_absorpt_t_max   0.269
_shelx_res_checksum              28636
_shelx_hkl_checksum              89190