High-temperature sequential structural transitions with distinct switchable dielectric behaviors in two organic ionic plastic crystals: [C4H11NBr] [ClO4] and [C4H11NBr] [BF4]
Lu, Si-Qi; Chen, Xiao-Gang; Gao, Ji-Xing; Lu, Yang; Hua, Xiu-Ni; Liao, Wei-Qiang; CrystEngComm 20 (2018) 454–; doi:10.1039/C7CE01731F

data_7229743
_publ_section_title
;
 High-temperature sequential structural transitions with distinct
 switchable dielectric behaviors in two organic ionic plastic crystals:
 [C4H11NBr] [ClO4] and [C4H11NBr] [BF4]
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              454
_journal_paper_doi               10.1039/C7CE01731F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Cl O4, C4 H11 Br N'
_chemical_formula_sum            'C4 H11 Br Cl N O4'
_chemical_formula_weight         252.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-17 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    363(2)
_cell_measurement_theta_max      27.348
_cell_measurement_theta_min      1.6988
_cell_volume                     482.0(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      363(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3359
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_exptl_absorpt_correction_T_max  0.405
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       'Thick sheet'
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1133
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.1910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+13.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4587
_refine_ls_wR_factor_ref         0.4877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                619
_reflns_number_total             1169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01731f2.cif
_cod_data_source_block           P21M
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229742--7229745.cif.
;
_cod_database_code               7229743
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.465
_shelx_res_checksum              3868