#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/26/4342626.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342626
loop_
_publ_author_name
'Han, Jing'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
'Kurmoo, Mohamedally'
_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                   7.206(5)
_cell_length_b                   7.283(5)
_cell_length_c                   21.746(15)
_cell_measurement_reflns_used    8760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      1.87
_cell_volume                     1141.3(14)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.935
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.207
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.765
_refine_diff_density_min         -4.514
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.1317
_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/[σ²(Fo²)+(0.0000P)²+59.0576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2903
_refine_ls_wR_factor_ref         0.2923
_reflns_number_gt                1278
_reflns_number_total             1375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5030229_si_011.cif
_cod_data_source_block           G150
_cod_depositor_comments
'Adding full bibliography for 4342617--4342626.cif.'
_cod_original_sg_symbol_Hall     -P2bc2ac
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               4342626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 0.5000 0.5000 0.0136(6) Uani 1 2 d S
Cl2 Cl 0.0107(5) 0.5300(4) 0.60961(13) 0.0301(8) Uani 1 1 d .
Cl3 Cl 0.2381(4) 0.2385(4) 0.50807(13) 0.0213(7) Uani 1 1 d .
N1 N -0.0089(16) 0.9884(15) 0.6010(4) 0.024(2) Uani 1 1 d .
H1A H 0.0195 0.8673 0.5967 0.036 Uiso 1 1 calc R
H1B H 0.0632 1.0561 0.5752 0.036 Uiso 1 1 calc R
H1C H -0.1306 1.0064 0.5916 0.036 Uiso 1 1 calc R
C1 C 0.025(3) 1.044(3) 0.6639(7) 0.062(7) Uani 1 1 d .
H2 H 0.1608 1.0430 0.6705 0.075 Uiso 1 1 calc R
H3 H -0.0159 1.1737 0.6678 0.075 Uiso 1 1 calc R
C2 C -0.057(4) 0.945(3) 0.7124(8) 0.067(7) Uani 1 1 d .
H4 H -0.1925 0.9554 0.7098 0.100 Uiso 1 1 calc R
H5 H -0.0145 0.9941 0.7518 0.100 Uiso 1 1 calc R
H6 H -0.0216 0.8151 0.7092 0.100 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0156(11) 0.0133(10) 0.0119(10) -0.0005(8) -0.0032(8) 0.0004(8)
Cl2 0.050(2) 0.0265(15) 0.0137(12) -0.0002(10) -0.0057(14) -0.0136(15)
Cl3 0.0131(12) 0.0193(13) 0.0315(14) 0.0125(13) 0.0039(12) -0.0020(10)
N1 0.032(6) 0.030(5) 0.012(4) 0.009(4) -0.007(4) 0.013(5)
C1 0.101(18) 0.064(12) 0.021(7) -0.005(7) 0.014(9) -0.058(13)
C2 0.096(18) 0.080(15) 0.024(8) -0.001(9) 0.004(10) -0.035(14)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Fe1 Cl2 180.00(15) 5_566 .
Cl2 Fe1 Cl3 88.76(11) 5_566 5_566
Cl2 Fe1 Cl3 91.24(11) . 5_566
Cl2 Fe1 Cl3 91.24(11) 5_566 .
Cl2 Fe1 Cl3 88.76(11) . .
Cl3 Fe1 Cl3 179.999(1) 5_566 .
Cl2 Fe1 Cl3 89.00(10) 5_566 8_565
Cl2 Fe1 Cl3 91.00(10) . 8_565
Cl3 Fe1 Cl3 90.88(6) 5_566 8_565
Cl3 Fe1 Cl3 89.12(6) . 8_565
Cl2 Fe1 Cl3 91.00(10) 5_566 4_556
Cl2 Fe1 Cl3 89.00(10) . 4_556
Cl3 Fe1 Cl3 89.12(6) 5_566 4_556
Cl3 Fe1 Cl3 90.88(6) . 4_556
Cl3 Fe1 Cl3 180.0 8_565 4_556
Fe1 Cl3 Fe1 170.52(12) . 4_546
C2 C1 N1 119.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Cl2 2.395(3) 5_566
Fe1 Cl2 2.395(3) .
Fe1 Cl3 2.570(3) 5_566
Fe1 Cl3 2.570(3) .
Fe1 Cl3 2.571(3) 8_565
Fe1 Cl3 2.571(3) 4_556
Cl3 Fe1 2.571(3) 4_546
N1 C1 1.448(17) .
C1 C2 1.41(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cl2 Fe1 Cl3 Fe1 39.3(8) 5_566 4_546
Cl2 Fe1 Cl3 Fe1 -140.7(8) . 4_546
Cl3 Fe1 Cl3 Fe1 20.6(7) 5_566 4_546
Cl3 Fe1 Cl3 Fe1 128.3(8) 8_565 4_546
Cl3 Fe1 Cl3 Fe1 -51.7(8) 4_556 4_546
