Above-Room-Temperature Magnetodielectric Coupling in a Possible Molecule-Based Multiferroic: Triethylmethylammonium Tetrabromoferrate(III)
Hong-Ling Cai; Yi Zhang; Da-Wei Fu; Wen Zhang; Tao Liu; Hirofumi Yoshikawa; Kunio Awaga; Ren-Gen Xiong; Journal of the American Chemical Society 134 (2012) 18487–18490; doi:10.1021/ja3073319

data_4118878
_publ_section_title
;
 Above-Room-Temperature Magnetodielectric Coupling in a Possible
 Molecule-Based Multiferroic: Triethylmethylammonium
 Tetrabromoferrate(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18487
_journal_page_last               18490
_journal_paper_doi               10.1021/ja3073319
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C7 H18 Br4 Fe N'
_chemical_formula_weight         491.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            8
_cell_length_a                   16.4064(11)
_cell_length_b                   16.4064(11)
_cell_length_c                   13.5188(18)
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3151.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17899
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    11.069
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.436
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.792
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(13)
_refine_ls_extinction_coef       0.035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.1378
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4237
_refine_ls_wR_factor_ref         0.4495
_reflns_number_gt                2839
_reflns_number_total             3625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3073319_si_002.cif
_cod_data_source_block           1
_cod_database_code               4118878