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_7236768
_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_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-11 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.590(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.59740(10)
_cell_length_b                   13.7002(3)
_cell_length_c                   14.6244(2)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      73.1720
_cell_measurement_theta_min      4.3850
_cell_volume                     1320.49(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(6)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6995
_diffrn_reflns_theta_full        87.58
_diffrn_reflns_theta_max         87.58
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    22.998
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_refine_diff_density_max         3.087
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1821P)^2^+0.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                2318
_reflns_number_total             2522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc01085k2.cif
_cod_data_source_block           100K
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7236768