High Magnetic Hardness for the Canted Antiferromagnetic, Ferroelectric, and Ferroelastic Layered Perovskite-like (C2H5NH3)2[Fe(II)Cl4].
Han, Jing; Nishihara, Sadafumi; Inoue, Katsuya; Kurmoo, Mohamedally; Inorganic chemistry 54 (2015) 2866–2874; doi:10.1021/ic5030229

data_4342620
_publ_section_title
;
 High Magnetic Hardness for the Canted Antiferromagnetic, Ferroelectric,
 and Ferroelastic Layered Perovskite-like (C2H5NH3)2[Fe(II)Cl4].
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2866
_journal_page_last               2874
_journal_paper_doi               10.1021/ic5030229
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Cl4 Fe, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Cl4 Fe N2'
_chemical_formula_weight         289.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.101
_cell_length_b                   7.298
_cell_length_c                   21.660
_cell_measurement_reflns_used    5174
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      1.88
_cell_volume                     1122.488
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction
'SAINT (Bruker AXS, 2004)'ELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker APEXII CCD area detector'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.081
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0936
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3117
_refine_ls_wR_factor_ref         0.3161
_reflns_number_gt                1150
_reflns_number_total             1366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5030229_si_006.cif
_cod_data_source_block           D110
_cod_depositor_comments
'Adding full bibliography for 4342617--4342626.cif.'
_cod_original_cell_volume        1122.4
_cod_original_sg_symbol_Hall     -P2bc2ac
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               4342620