#------------------------------------------------------------------------------
#$Date: 2018-01-01 05:20:25 +0200 (Mon, 01 Jan 2018) $
#$Revision: 204638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/69/4126950.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_4126950
loop_
_publ_author_name
'Harada, Jun'
'Yoneyama, Naho'
'Yokokura, Seiya'
'Takahashi, Yukihiro'
'Miura, Atsushi'
'Kitamura, Noboru'
'Inabe, Tamotsu'
_publ_section_title
;
 Ferroelectricity and Piezoelectricity in Free-Standing Polycrystalline
 Films of Plastic Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10539
_journal_year                    2017
_chemical_formula_moiety         '4(Cl1 Fe0.25), 4(C1 N0.25)'
_chemical_formula_sum            'C4 H12 Cl4 Fe N'
_chemical_formula_weight         271.80
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.81(3)
_cell_length_b                   6.81(3)
_cell_length_c                   6.81(3)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    400
_cell_measurement_theta_max      24.866
_cell_measurement_theta_min      2.990
_cell_volume                     316(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      400
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3464
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.272
_diffrn_reflns_theta_min         2.990
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.7240
_exptl_absorpt_correction_T_min  0.4389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1302 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.6062. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             137
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         86
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.154
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4640
_refine_ls_wR_factor_ref         0.5132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                57
_reflns_number_total             86
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10539_si_006.cif
_cod_data_source_block           TMA_FeCl4_400K
_cod_original_cell_volume        316(4)
_cod_database_code               4126950
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.790
_shelx_estimated_absorpt_t_min   0.637
_olex2_refinement_description
;
1. Restrained distances
 N1-C1
 1.46 with sigma of 0.02
2. Others
 Fixed Sof: Cl1(0.08333) C1(0.08333)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.5000 0.5000 0.5000 0.204(7) Uani 1 48 d S T P
Cl1 Cl 0.5000 0.5000 0.175(3) 0.44(3) Uani 0.6666 8 d S T P
N1 N 0.0000 0.0000 0.0000 0.27(4) Uani 1 48 d DS T P
C1 C 0.0000 -0.216(3) 0.0000 0.57(17) Uani 0.6666 8 d DS T P
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 90.0 . 33_666
Cl1 Fe1 Cl1 180.0 5 29_666
Cl1 Fe1 Cl1 90.000(4) 5 9
Cl1 Fe1 Cl1 90.000(4) 25_666 29_666
Cl1 Fe1 Cl1 180.0 33_666 9
Cl1 Fe1 Cl1 90.0 25_666 9
Cl1 Fe1 Cl1 90.000(6) 33_666 29_666
Cl1 Fe1 Cl1 180.0 . 25_666
Cl1 Fe1 Cl1 90.000(2) 33_666 5
Cl1 Fe1 Cl1 90.000(2) . 9
Cl1 Fe1 Cl1 90.000(1) 25_666 5
Cl1 Fe1 Cl1 90.0 33_666 25_666
Cl1 Fe1 Cl1 90.0 . 29_666
Cl1 Fe1 Cl1 90.000(2) 29_666 9
Cl1 Fe1 Cl1 90.000(3) . 5
Fe1 Cl1 Cl1 180.0 . 25_665
C1 N1 C1 180.0 33 9
C1 N1 C1 180.0 5 29
C1 N1 C1 90.0 5 .
C1 N1 C1 90.000(1) 25 29
C1 N1 C1 90.000(1) 9 .
C1 N1 C1 180.0 25 .
C1 N1 C1 90.000(1) 9 29
C1 N1 C1 90.000(1) 33 25
C1 N1 C1 90.000(1) 9 5
C1 N1 C1 90.000(1) 33 .
C1 N1 C1 90.000(1) 25 5
C1 N1 C1 90.000(1) 9 25
C1 N1 C1 90.000(1) 33 29
C1 N1 C1 90.0 29 .
C1 N1 C1 90.000(1) 33 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Cl1 2.22(3) .
Fe1 Cl1 2.22(3) 9
Fe1 Cl1 2.22(3) 33_666
Fe1 Cl1 2.22(3) 29_666
Fe1 Cl1 2.22(3) 25_666
Fe1 Cl1 2.22(3) 5
Cl1 Cl1 2.38(5) 25_665
N1 C1 1.47(2) 33
N1 C1 1.47(2) .
N1 C1 1.47(2) 9
N1 C1 1.47(2) 29
N1 C1 1.47(2) 25
N1 C1 1.47(2) 5
