Temperature-Triggered Dielectric-Optical Duple Switch Based on an Organic-Inorganic Hybrid Phase Transition Crystal: [C5N2H16]2SbBr5.
Mao, Chen-Yu; Liao, Wei-Qiang; Wang, Zhong-Xia; Zafar, Zainab; Li, Peng-Fei; Lv, Xing-Hui; Fu, Da-Wei; Inorganic chemistry 55 (2016) 7661–7666; doi:10.1021/acs.inorgchem.6b01107

data_4348310
_publ_section_title
;
 Temperature-Triggered Dielectric-Optical Duple Switch Based on an
 Organic-Inorganic Hybrid Phase Transition Crystal: [C5N2H16]2SbBr5.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7661
_journal_page_last               7666
_journal_paper_doi               10.1021/acs.inorgchem.6b01107
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C5 H16 N2, Br5 Sb'
_chemical_formula_sum            'C5 H16 Br5 N2 Sb'
_chemical_formula_weight         625.46
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.79(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.426(8)
_cell_length_b                   7.889(4)
_cell_length_c                   19.961(13)
_cell_measurement_reflns_used    5307
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      24.993
_cell_measurement_theta_min      2.041
_cell_volume                     3012(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.041
_exptl_absorpt_coefficient_mu    15.067
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.759
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.971
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.1460
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+915.6928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3036
_refine_ls_wR_factor_ref         0.3203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4220
_reflns_number_total             5307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01107_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348310
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64513
_shelx_hkl_checksum              55384