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_4348312
_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         'Br5 Sb, C5 H16 N2'
_chemical_formula_sum            'C5 H16 Br5 N2 Sb'
_chemical_formula_weight         625.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.227(14)
_cell_length_b                   7.894(6)
_cell_length_c                   10.118(8)
_cell_measurement_reflns_used    1888
_cell_measurement_temperature    343(2)
_cell_measurement_theta_max      27.459
_cell_measurement_theta_min      2.923
_cell_volume                     1536(2)
_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      343(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  0.0693
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    14.773
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1885
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1483
_reflns_number_total             1888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01107_si_003.cif
_cod_data_source_block           2
_cod_database_code               4348312
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99132
_shelx_hkl_checksum              67820