Inorganic‒organic hybrid switchable dielectric materials with the coexistence of magnetic anomalies induced by reversible high-temperature phase transition
Han, Shiguo; Zhang, Jing; Teng, Bing; Ji, Chengmin; Zhang, Weichuan; Sun, Zhihua; Luo, Junhua; Journal of Materials Chemistry C 5 (2017) 8509–; doi:10.1039/C7TC01085K

data_7236769
_publ_section_title
;
 Inorganic--organic hybrid switchable dielectric materials with the
 coexistence of magnetic anomalies induced by reversible high-temperature
 phase transition
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8509
_journal_paper_doi               10.1039/C7TC01085K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C6 H14 Br4 Fe N'
_chemical_formula_weight         475.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-10 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9932(4)
_cell_length_b                   9.5392(4)
_cell_length_c                   14.8097(5)
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    345.00(10)
_cell_measurement_theta_max      71.8500
_cell_measurement_theta_min      5.9720
_cell_volume                     1411.77(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      345.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2189
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.702
_diffrn_reflns_theta_min         5.976
_exptl_absorpt_coefficient_mu    21.511
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00073(17)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         761
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0800P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                615
_reflns_number_total             761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc01085k2.cif
_cod_data_source_block           345k
_cod_database_code               7236769
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              31809