Near-room-temperature tunable dielectric response induced by dual phase transitions in a lead-free hybrid: (C3H8N)2SbBr5
Li, Maofan; Teng, Bing; Han, Shiguo; Yang, Tao; Li, Yaobin; Liu, Yi; Zhang, Xinyuan; Liu, Xitao; Luo, Junhua; Sun, Zhihua; CrystEngComm 21 (2019) 3740–; doi:10.1039/C9CE00458K

data_7234923
_publ_section_title
;
 Near-room-temperature tunable dielectric response induced by dual phase
 transitions in a lead-free hybrid: (C3H8N)2SbBr5
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3740
_journal_paper_doi               10.1039/C9CE00458K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C6 H16 Br5 N2 Sb'
_chemical_formula_weight         637.51
_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-2016/6
_audit_update_record
;
2019-05-16 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.894(2)
_cell_length_b                   19.099(4)
_cell_length_c                   7.8047(16)
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.80
_cell_volume                     1677.3(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.133
_exptl_absorpt_coefficient_mu    13.532
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0510
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.525
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00152(14)
_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   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0200P)^2^+3.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3310
_reflns_number_total             3862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00458k2.cif
_cod_data_source_block           x
_cod_original_cell_volume        1677.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234923
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12187