#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/54/4115415.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_4115415
loop_
_publ_author_name
'Hideki Fujiwara'
'Emiko Fujiwara'
'Yasuhiro Nakazawa'
'Bakhyt Zh. Narymbetov'
'Kiyonori Kato'
'Hayao Kobayashi'
'Akiko Kobayashi'
'Madoka Tokumoto'
'Patrick Cassoux'
_publ_section_title
;
 A Novel Antiferromagnetic Organic Superconductor κ-(BETS)2FeBr4 [Where
 BETS = Bis(ethylenedithio)tetraselenafulvalene]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              306
_journal_page_last               314
_journal_paper_doi               10.1021/ja002439x
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C10 H8 Br2 Fe0.5 S4 Se4'
_chemical_formula_weight         759.98
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             'Tue Jun  8 17:07:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.787(6)
_cell_length_b                   36.607(9)
_cell_length_c                   8.504(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.2
_cell_volume                     3669(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.00030
_diffrn_orient_matrix_UB_12      0.02183
_diffrn_orient_matrix_UB_13      0.07066
_diffrn_orient_matrix_UB_21      0.01677
_diffrn_orient_matrix_UB_22      -0.01611
_diffrn_orient_matrix_UB_23      0.09209
_diffrn_orient_matrix_UB_31      0.08316
_diffrn_orient_matrix_UB_32      0.00317
_diffrn_orient_matrix_UB_33      -0.01883
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.283
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6011
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.190
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.751
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.416
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0530
_refine_ls_shift/esd_max         0.0070
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00012|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0492
_reflns_number_observed          1485
_reflns_number_total             6011
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja002439x.cif
_cod_data_source_block           JA002439X-33-161
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00012|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00012|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3669(2)
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C10 H8 Br2 Fe0.50 S4 Se4 '
_cod_database_code               4115415
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2+x,1/2-y,1/2-z
'   -x,1/2+y,   -z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
1/2-x,1/2+y,1/2+z
'   +x,1/2-y,   +z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_refinement_flags
Br1 0.5387(2) 0.19798(7) 0.7016(3) 0.0695(9) Uani d 1.00 .
Br2 0.7699(4) 0.2500 0.4991(5) 0.103(2) Uani d 0.50 S
Br3 0.7483(3) 0.2500 0.9547(4) 0.060(1) Uani d 0.50 S
Se1 0.5593(2) -0.06487(6) 0.7198(2) 0.0350(5) Uani d 1.00 .
Se2 0.3532(2) -0.08312(6) 0.9451(2) 0.0421(6) Uani d 1.00 .
Se3 0.4841(2) 0.02593(5) 0.7359(2) 0.0362(6) Uani d 1.00 .
Se4 0.2835(2) 0.00497(5) 0.9688(2) 0.0379(6) Uani d 1.00 .
Fe1 0.6503(3) 0.2500 0.7168(5) 0.038(1) Uani d 0.50 S
S1 0.5920(5) -0.1454(1) 0.6347(6) 0.050(2) Uani d 1.00 .
S2 0.3711(5) -0.1650(2) 0.8800(8) 0.060(2) Uani d 1.00 .
S3 0.4120(4) 0.1054(1) 0.7210(7) 0.054(2) Uani d 1.00 .
S4 0.1872(4) 0.0816(1) 0.9689(6) 0.045(2) Uani d 1.00 .
C1 0.567(2) -0.1890(5) 0.731(3) 0.074(8) Uani d 1.00 .
C2 0.488(2) -0.1917(7) 0.843(4) 0.15(1) Uani d 1.00 .
C3 0.512(1) -0.1143(4) 0.742(2) 0.028(5) Uani d 1.00 .
C4 0.425(1) -0.1224(5) 0.836(2) 0.030(5) Uani d 1.00 .
C5 0.435(1) -0.0470(5) 0.836(2) 0.032(6) Uani d 1.00 .
C6 0.405(1) -0.0109(5) 0.844(2) 0.027(5) Uani d 1.00 .
C7 0.378(1) 0.0635(5) 0.798(2) 0.030(5) Uani d 1.00 .
C8 0.295(1) 0.0537(5) 0.891(2) 0.028(5) Uani d 1.00 .
C9 0.296(2) 0.1333(5) 0.787(3) 0.055(7) Uani d 1.00 .
C10 0.251(2) 0.1262(5) 0.943(3) 0.056(8) Uani d 1.00 .
H1 0.6394 -0.1981 0.7713 0.0794 Uiso calc 1.00 .
H2 0.5452 -0.2068 0.6497 0.0794 Uiso calc 1.00 .
H3 0.5361 -0.1913 0.9403 0.1398 Uiso calc 1.00 .
H4 0.4632 -0.2173 0.8377 0.1398 Uiso calc 1.00 .
H5 0.2320 0.1304 0.7148 0.0601 Uiso calc 1.00 .
H6 0.3171 0.1590 0.7799 0.0601 Uiso calc 1.00 .
H7 0.3139 0.1293 1.0166 0.0621 Uiso calc 1.00 .
H8 0.1964 0.1452 0.9709 0.0621 Uiso calc 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 80 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 64 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 32 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Se 0 32 -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Fe 0 4 0.346 0.844
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Br 0 16 -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 8 0
2 3 2
2 0 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(3) Se(1) C(5) 92.8(7) 1_555 1_555 1_555 yes
C(4) Se(2) C(5) 93.7(7) 1_555 1_555 1_555 yes
C(6) Se(3) C(7) 93.3(7) 1_555 1_555 1_555 yes
C(6) Se(4) C(8) 92.3(8) 1_555 1_555 1_555 yes
Br(1) Fe(1) Br(1) 110.4(2) 1_555 1_555 7_555 yes
Br(1) Fe(1) Br(2) 107.4(1) 1_555 1_555 1_555 yes
Br(1) Fe(1) Br(3) 109.3(1) 1_555 1_555 1_555 yes
Br(1) Fe(1) Br(2) 107.4(1) 7_555 1_555 1_555 yes
Br(1) Fe(1) Br(3) 109.3(1) 7_555 1_555 1_555 yes
Br(2) Fe(1) Br(3) 113.0(2) 1_555 1_555 1_555 yes
C(1) S(1) C(3) 104.7(8) 1_555 1_555 1_555 yes
C(2) S(2) C(4) 100(1) 1_555 1_555 1_555 yes
C(7) S(3) C(9) 102.3(8) 1_555 1_555 1_555 yes
C(8) S(4) C(10) 100.4(9) 1_555 1_555 1_555 yes
S(1) C(1) C(2) 119(1) 1_555 1_555 1_555 yes
S(1) C(1) H(1) 108(1) 1_555 1_555 1_555 no
S(1) C(1) H(2) 108(1) 1_555 1_555 1_555 no
C(2) C(1) H(1) 109(2) 1_555 1_555 1_555 no
C(2) C(1) H(2) 105(2) 1_555 1_555 1_555 no
H(1) C(1) H(2) 104(1) 1_555 1_555 1_555 no
S(2) C(2) C(1) 130(1) 1_555 1_555 1_555 yes
S(2) C(2) H(3) 106(2) 1_555 1_555 1_555 no
S(2) C(2) H(4) 107(1) 1_555 1_555 1_555 no
C(1) C(2) H(3) 101(2) 1_555 1_555 1_555 no
C(1) C(2) H(4) 104(2) 1_555 1_555 1_555 no
H(3) C(2) H(4) 102(2) 1_555 1_555 1_555 no
Se(1) C(3) S(1) 114.2(9) 1_555 1_555 1_555 yes
Se(1) C(3) C(4) 119(1) 1_555 1_555 1_555 yes
S(1) C(3) C(4) 126(1) 1_555 1_555 1_555 yes
Se(2) C(4) S(2) 114.5(9) 1_555 1_555 1_555 yes
Se(2) C(4) C(3) 117(1) 1_555 1_555 1_555 yes
S(2) C(4) C(3) 127(1) 1_555 1_555 1_555 yes
Se(1) C(5) Se(2) 114.4(9) 1_555 1_555 1_555 yes
Se(1) C(5) C(6) 123(1) 1_555 1_555 1_555 yes
Se(2) C(5) C(6) 121(1) 1_555 1_555 1_555 yes
Se(3) C(6) Se(4) 115.6(9) 1_555 1_555 1_555 yes
Se(3) C(6) C(5) 122(1) 1_555 1_555 1_555 yes
Se(4) C(6) C(5) 121(1) 1_555 1_555 1_555 yes
Se(3) C(7) S(3) 112.4(9) 1_555 1_555 1_555 yes
Se(3) C(7) C(8) 117(1) 1_555 1_555 1_555 yes
S(3) C(7) C(8) 130(1) 1_555 1_555 1_555 yes
Se(4) C(8) S(4) 111.2(9) 1_555 1_555 1_555 yes
Se(4) C(8) C(7) 121(1) 1_555 1_555 1_555 yes
S(4) C(8) C(7) 127(1) 1_555 1_555 1_555 yes
S(3) C(9) C(10) 117(1) 1_555 1_555 1_555 yes
S(3) C(9) H(5) 109(1) 1_555 1_555 1_555 no
S(3) C(9) H(6) 109(1) 1_555 1_555 1_555 no
C(10) C(9) H(5) 105(1) 1_555 1_555 1_555 no
C(10) C(9) H(6) 108(1) 1_555 1_555 1_555 no
H(5) C(9) H(6) 105(1) 1_555 1_555 1_555 no
S(4) C(10) C(9) 114(1) 1_555 1_555 1_555 yes
S(4) C(10) H(7) 110(1) 1_555 1_555 1_555 no
S(4) C(10) H(8) 110(1) 1_555 1_555 1_555 no
C(9) C(10) H(7) 106(1) 1_555 1_555 1_555 no
C(9) C(10) H(8) 109(1) 1_555 1_555 1_555 no
H(7) C(10) H(8) 105(1) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br(1) Fe(1) 2.318(3) 1_555 1_555 yes
Br(2) Fe(1) 2.327(5) 1_555 1_555 yes
Br(3) Fe(1) 2.329(5) 1_555 1_555 yes
Se(1) C(3) 1.90(2) 1_555 1_555 yes
Se(1) C(5) 1.89(2) 1_555 1_555 yes
Se(2) C(4) 1.91(2) 1_555 1_555 yes
Se(2) C(5) 1.88(2) 1_555 1_555 yes
Se(3) C(6) 1.88(2) 1_555 1_555 yes
Se(3) C(7) 1.93(2) 1_555 1_555 yes
Se(4) C(6) 1.88(2) 1_555 1_555 yes
Se(4) C(8) 1.91(2) 1_555 1_555 yes
S(1) C(1) 1.82(2) 1_555 1_555 yes
S(1) C(3) 1.74(2) 1_555 1_555 yes
S(2) C(2) 1.72(2) 1_555 1_555 yes
S(2) C(4) 1.72(2) 1_555 1_555 yes
S(3) C(7) 1.72(2) 1_555 1_555 yes
S(3) C(9) 1.80(2) 1_555 1_555 yes
S(4) C(8) 1.76(2) 1_555 1_555 yes
S(4) C(10) 1.81(2) 1_555 1_555 yes
C(1) C(2) 1.34(3) 1_555 1_555 yes
C(3) C(4) 1.34(2) 1_555 1_555 yes
C(5) C(6) 1.37(2) 1_555 1_555 yes
C(7) C(8) 1.31(2) 1_555 1_555 yes
C(9) C(10) 1.46(3) 1_555 1_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Se(3) S(4) 3.593(6) 1_555 8_556
S(1) S(3) 3.362(8) 1_555 5_656
S(1) S(2) 3.369(8) 1_555 8_556
S(4) C(3) 3.51(2) 1_555 4_555
C(6) C(6) 3.56(3) 1_555 5_657
