#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337221.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_4337221
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                   7.1798(7)
_cell_length_b                   7.1798(7)
_cell_length_c                   19.090(3)
_cell_measurement_temperature    200(2)
_cell_volume                     984.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4385
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.3100
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0211
_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)+(0.0164P)²+0.9212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                910
_reflns_number_total             924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            E-200k_Pccn.cif
_cod_data_source_block           E-200K-Pccn
_cod_original_cell_volume        984.05(19)
_cod_original_sg_symbol_H-M      '? P ccn'
_cod_original_formula_sum        'C H6 Cl2 Fe0.50 N'
_cod_database_code               4337221
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 0.01510(15) Uani 1 2 d S
Cl1 Cl -0.02393(8) 0.02217(7) 0.12557(3) 0.02755(16) Uani 1 1 d .
Cl2 Cl 0.2500 0.2500 0.00060(4) 0.02420(19) Uani 1 2 d S
Cl3 Cl 0.2500 -0.2500 0.01393(4) 0.02134(18) Uani 1 2 d S
N1 N 0.0125(2) -0.0115(2) 0.38622(11) 0.0282(5) Uani 1 1 d .
H1A H 0.1346 0.0110 0.3958 0.042 Uiso 1 1 calc R
H1B H -0.0152 -0.1317 0.3970 0.042 Uiso 1 1 calc R
H1C H -0.0601 0.0663 0.4121 0.042 Uiso 1 1 calc R
C1 C -0.0224(4) 0.0206(4) 0.31210(14) 0.0457(7) Uani 1 1 d .
H1 H -0.1539 -0.0033 0.3018 0.068 Uiso 1 1 calc R
H2 H 0.0556 -0.0634 0.2842 0.068 Uiso 1 1 calc R
H3 H 0.0078 0.1500 0.3004 0.068 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 0.0122(2) 0.0133(2) 0.0199(2) -0.00005(13) 0.00002(13) -0.00060(14)
Cl1 0.0305(3) 0.0324(3) 0.0198(3) 0.00047(19) -0.00043(19) 0.0028(2)
Cl2 0.0148(3) 0.0157(3) 0.0422(4) 0.000 0.000 -0.0047(2)
Cl3 0.0155(3) 0.0168(3) 0.0317(3) 0.000 0.000 0.0038(2)
N1 0.0288(10) 0.0309(11) 0.0248(10) -0.0010(7) 0.0010(7) 0.0040(7)
C1 0.0536(17) 0.0566(18) 0.0268(14) 0.0059(11) -0.0054(11) 0.0053(13)
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 90.04(2) . 5
Cl1 Fe1 Cl2 89.96(2) 5 5
Cl1 Fe1 Cl2 89.96(2) . .
Cl1 Fe1 Cl2 90.04(2) 5 .
Cl2 Fe1 Cl2 180.0 5 .
Cl1 Fe1 Cl3 90.40(2) . 5
Cl1 Fe1 Cl3 89.60(2) 5 5
Cl2 Fe1 Cl3 89.974(8) 5 5
Cl2 Fe1 Cl3 90.027(8) . 5
Cl1 Fe1 Cl3 89.60(2) . .
Cl1 Fe1 Cl3 90.40(2) 5 .
Cl2 Fe1 Cl3 90.027(8) 5 .
Cl2 Fe1 Cl3 89.973(8) . .
Cl3 Fe1 Cl3 180.0 5 .
Fe1 Cl2 Fe1 179.48(3) . 2
Fe1 Cl3 Fe1 168.04(3) . 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Cl1 2.4085(6) .
Fe1 Cl1 2.4085(6) 5
Fe1 Cl2 2.53846(18) 5
Fe1 Cl2 2.53847(17) .
Fe1 Cl3 2.55233(19) 5
Fe1 Cl3 2.55234(19) .
Cl2 Fe1 2.53848(18) 2
Cl3 Fe1 2.55234(19) 2_545
N1 C1 1.455(3) .
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 -174.441(13) . 2
Cl1 Fe1 Cl2 Fe1 5.559(13) 5 2
Cl2 Fe1 Cl2 Fe1 172.4 5 2
Cl3 Fe1 Cl2 Fe1 -84.038(16) 5 2
Cl3 Fe1 Cl2 Fe1 95.963(16) . 2
Cl1 Fe1 Cl3 Fe1 179.788(13) . 2_545
Cl1 Fe1 Cl3 Fe1 -0.212(13) 5 2_545
Cl2 Fe1 Cl3 Fe1 89.746(16) 5 2_545
Cl2 Fe1 Cl3 Fe1 -90.255(16) . 2_545
Cl3 Fe1 Cl3 Fe1 -157.294(2) 5 2_545
