A semiconducting organic‒inorganic hybrid ([BrCH2CH2N(CH3)3]2+[CuBr4]2−) with switchable dielectric properties derived from an unusual piston-like displacive movement
Sui, Yan; Zhong, Ye-Shun; Wang, Jing-Jing; Xia, Qin; Wang, Liang-Jun; Liu, Dong-Sheng; Journal of Materials Chemistry C 7 (2019) 14294–; doi:10.1039/C9TC05328J

data_7238037
_publ_section_title
;
 A semiconducting organic--inorganic hybrid
 ([BrCH2CH2N(CH3)3]2+[CuBr4]2&#x2212;) with switchable dielectric
 properties derived from an unusual piston-like displacive movement
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              14294
_journal_paper_doi               10.1039/C9TC05328J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C10 H26 Br6 Cu N2'
_chemical_formula_sum            'C10 H26 Br6 Cu N2'
_chemical_formula_weight         717.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   19.243(3)
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_cell_measurement_temperature    363.00(10)
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_cell_measurement_theta_min      3.9680
_cell_volume                     2169.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      363.00(10)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.2153
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6979
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         3.403
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.2230
_refine_ls_R_factor_gt           0.0798
_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^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1556
_reflns_number_total             3943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc05328j1.cif
_cod_data_source_block           p21c_CCDC1
_cod_original_cell_volume        2168.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7238037
_shelx_estimated_absorpt_t_min   0.074
_shelx_estimated_absorpt_t_max   0.186
_shelxl_version_number           2014-3
_shelx_res_checksum              159