#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337231.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_4337231
loop_
_publ_author_name
'Han, Jing'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
'Kurmoo, Mohamedally'
_publ_section_title
;
 On the Nature of the Structural and Magnetic Phase Transitions in the
 Layered Perovskite-Like (CH3NH3)2[Fe(II)Cl4].
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2068
_journal_page_last               2075
_journal_paper_doi               10.1021/ic402535u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C H6 Cl2 Fe0.5 N'
_chemical_formula_weight         130.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            8
_cell_length_a                   7.1804(16)
_cell_length_b                   7.1804(16)
_cell_length_c                   19.085(4)
_cell_measurement_temperature    193(2)
_cell_volume                     984.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8361
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.7846
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.342
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0261
_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+1.2436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                879
_reflns_number_total             898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            D-193k-Pccn.cif
_cod_data_source_block           D-193K-Pccn
_cod_original_sg_symbol_H-M      '? P ccn'
_cod_original_formula_sum        'C H6 Cl2 Fe0.50 N'
_cod_database_code               4337231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
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 0.0000 0.0000 0.0140(2) Uani 1 2 d S
Cl1 Cl -0.02198(10) -0.02496(11) 0.12560(4) 0.0256(2) Uani 1 1 d .
Cl2 Cl 0.2500 -0.2500 -0.00092(5) 0.0224(3) Uani 1 2 d S
Cl3 Cl 0.2500 0.2500 0.01417(5) 0.0202(3) Uani 1 2 d S
N1 N 0.4888(3) 0.0124(3) -0.11378(15) 0.0271(7) Uani 1 1 d .
H1 H 0.5668 -0.0599 -0.0878 0.041 Uiso 1 1 calc R
H1A H 0.3686 -0.0153 -0.1028 0.041 Uiso 1 1 calc R
H1B H 0.5113 0.1346 -0.1043 0.041 Uiso 1 1 calc R
C1 C 0.5205(5) -0.0232(5) -0.1881(2) 0.0438(9) Uani 1 1 d .
H1C H 0.4365 0.0546 -0.2160 0.066 Uiso 1 1 calc R
H1D H 0.4965 -0.1548 -0.1982 0.066 Uiso 1 1 calc R
H1E H 0.6499 0.0068 -0.1999 0.066 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 0.0106(4) 0.0123(4) 0.0191(4) 0.00009(17) 0.00000(18) 0.0009(2)
Cl1 0.0285(4) 0.0288(4) 0.0195(4) -0.0004(3) -0.0005(3) -0.0023(3)
Cl2 0.0126(5) 0.0142(5) 0.0404(6) 0.000 0.000 0.0052(4)
Cl3 0.0142(5) 0.0159(5) 0.0305(5) 0.000 0.000 -0.0041(4)
N1 0.0286(16) 0.0284(16) 0.0243(15) 0.0018(9) -0.0015(10) 0.0036(10)
C1 0.052(2) 0.053(2) 0.0265(19) -0.0068(15) 0.0060(15) 0.0023(17)
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
Cl1 Fe1 Cl1 180.0 5 .
Cl1 Fe1 Cl2 90.03(3) 5 5
Cl1 Fe1 Cl2 89.97(3) . 5
Cl1 Fe1 Cl2 89.96(3) 5 .
Cl1 Fe1 Cl2 90.04(3) . .
Cl2 Fe1 Cl2 180.0 5 .
Cl1 Fe1 Cl3 89.59(3) 5 5
Cl1 Fe1 Cl3 90.41(3) . 5
Cl2 Fe1 Cl3 90.042(18) 5 5
Cl2 Fe1 Cl3 89.958(18) . 5
Cl1 Fe1 Cl3 90.40(3) 5 .
Cl1 Fe1 Cl3 89.60(3) . .
Cl2 Fe1 Cl3 89.958(18) 5 .
Cl2 Fe1 Cl3 90.042(18) . .
Cl3 Fe1 Cl3 180.0 5 .
Fe1 Cl2 Fe1 179.21(4) . 2_545
Fe1 Cl3 Fe1 167.83(4) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Cl1 2.4089(9) 5
Fe1 Cl1 2.4089(9) .
Fe1 Cl2 2.5387(4) 5
Fe1 Cl2 2.5387(4) .
Fe1 Cl3 2.5530(4) 5
Fe1 Cl3 2.5530(4) .
Cl2 Fe1 2.5387(4) 2_545
Cl3 Fe1 2.5530(4) 2
N1 C1 1.459(5) .
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
Cl1 Fe1 Cl2 Fe1 174.310(18) 5 2_545
Cl1 Fe1 Cl2 Fe1 -5.690(19) . 2_545
Cl2 Fe1 Cl2 Fe1 168.709(19) 5 2_545
Cl3 Fe1 Cl2 Fe1 -96.10(2) 5 2_545
Cl3 Fe1 Cl2 Fe1 83.91(2) . 2_545
Cl1 Fe1 Cl3 Fe1 -0.361(17) 5 2
Cl1 Fe1 Cl3 Fe1 179.639(17) . 2
Cl2 Fe1 Cl3 Fe1 -90.40(2) 5 2
Cl2 Fe1 Cl3 Fe1 89.60(2) . 2
Cl3 Fe1 Cl3 Fe1 8.95(18) 5 2
