#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339549.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_4339549
loop_
_publ_author_name
'Hayashi, Toshiki'
'Xiao, Xunwen'
'Fujiwara, Hideki'
'Sugimoto, Toyonari'
'Nakazumi, Hiroyuki'
'Noguchi, Satoru'
'Katori, Hiroko Aruga'
_publ_section_title
;
 Weak ferromagnetism in a semiconducting (ethylenedithiodiselena-
 dithiafulvalenoquinone-1,3-diselenolemethide)2.FeBr4 salt.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8478
_journal_page_last               8480
_journal_paper_doi               10.1021/ic701260p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C22 H12 Br4 Fe O2 S8 Se8 '
_chemical_formula_sum            'C22 H12 Br4 Fe O2 S8 Se8'
_chemical_formula_weight         1571.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.428(9)
_cell_length_b                   13.924(9)
_cell_length_c                   19.35(1)
_cell_measurement_reflns_used    27509
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3826(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75606
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    12.659
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5682
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    297.3590    400.3160    104.4500
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                5682
_reflns_number_total             8740
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic701260p-file005.cif
_cod_data_source_block           '_(EDT-DSDTFVODS)2FeBr4'
_cod_original_cell_volume        3825(4)
_cod_original_formula_sum        'C22 H12 Br4 Fe O2 S8 Se8 '
_cod_database_code               4339549
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
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
Br(1) Br 1.03836(7) -0.16699(8) 0.40860(6) 0.0713(3) Uani 1.00 1 d
Br(2) Br 0.82072(6) -0.30806(6) 0.44079(4) 0.0555(2) Uani 1.00 1 d
Br(3) Br 0.96137(7) -0.16600(7) 0.58680(4) 0.0617(3) Uani 1.00 1 d
Br(4) Br 0.81438(8) -0.03218(7) 0.42698(5) 0.0667(3) Uani 1.00 1 d
Se(1) Se 0.88567(5) -0.14860(4) 0.07335(3) 0.0343(2) Uani 1.00 1 d
Se(2) Se 0.87447(5) 0.05776(4) 0.00225(3) 0.0342(2) Uani 1.00 1 d
Se(3) Se 0.72228(6) -0.26106(6) -0.33632(4) 0.0452(2) Uani 1.00 1 d
Se(4) Se 0.75004(6) -0.03583(6) -0.32540(4) 0.0466(2) Uani 1.00 1 d
Se(5) Se 0.66598(5) 0.00654(4) 0.08898(3) 0.0338(2) Uani 1.00 1 d
Se(6) Se 0.59766(6) -0.19353(5) 0.02134(3) 0.0423(2) Uani 1.00 1 d
Se(7) Se 0.51589(6) 0.10892(5) -0.32231(4) 0.0443(2) Uani 1.00 1 d
Se(8) Se 0.47686(6) -0.11103(5) -0.30370(4) 0.0498(2) Uani 1.00 1 d
Fe(1) Fe 0.90867(8) -0.16449(8) 0.46565(5) 0.0427(3) Uani 1.00 1 d
S(1) S 0.9722(1) -0.0653(1) 0.21833(8) 0.0407(4) Uani 1.00 1 d
S(2) S 0.9590(1) 0.1568(1) 0.13865(9) 0.0413(5) Uani 1.00 1 d
S(3) S 0.8075(1) -0.2417(1) -0.07820(9) 0.0437(5) Uani 1.00 1 d
S(4) S 0.8000(1) -0.0566(1) -0.15320(8) 0.0353(4) Uani 1.00 1 d
S(5) S 0.7058(1) -0.0777(1) 0.23750(8) 0.0373(4) Uani 1.00 1 d
S(6) S 0.6380(2) -0.2989(1) 0.15939(9) 0.0495(5) Uani 1.00 1 d
S(7) S 0.6230(1) 0.0999(1) -0.06773(9) 0.0397(4) Uani 1.00 1 d
S(8) S 0.5534(1) -0.0824(1) -0.13277(9) 0.0373(4) Uani 1.00 1 d
O(1) O 0.7717(4) -0.3290(3) -0.2005(3) 0.051(2) Uani 1.00 1 d
O(2) O 0.5829(4) 0.1803(4) -0.1923(3) 0.052(2) Uani 1.00 1 d
C(1) C 0.9300(5) 0.0436(5) 0.2532(4) 0.039(2) Uani 1.00 1 d
C(2) C 0.9757(6) 0.1331(5) 0.2319(4) 0.042(2) Uani 1.00 1 d
C(3) C 0.9348(4) -0.0413(4) 0.1300(3) 0.029(1) Uani 1.00 1 d
C(4) C 0.9281(4) 0.0463(4) 0.0983(3) 0.029(1) Uani 1.00 1 d
C(5) C 0.8591(4) -0.0762(4) -0.0108(3) 0.031(2) Uani 1.00 1 d
C(6) C 0.8280(4) -0.1187(4) -0.0726(3) 0.030(1) Uani 1.00 1 d
C(7) C 0.7839(5) -0.2505(5) -0.1711(3) 0.035(2) Uani 1.00 1 d
C(8) C 0.7791(5) -0.1591(5) -0.2063(3) 0.034(2) Uani 1.00 1 d
C(9) C 0.7547(5) -0.1530(5) -0.2786(3) 0.036(2) Uani 1.00 1 d
C(10) C 0.6942(6) -0.1842(7) -0.4181(4) 0.054(2) Uani 1.00 1 d
C(11) C 0.7057(6) -0.0912(7) -0.4140(4) 0.058(3) Uani 1.00 1 d
C(12) C 0.7526(7) -0.1941(6) 0.2631(4) 0.058(2) Uani 1.00 1 d
C(13) C 0.6792(8) -0.2731(6) 0.2503(4) 0.065(3) Uani 1.00 1 d
C(14) C 0.6636(4) -0.0998(5) 0.1487(3) 0.029(1) Uani 1.00 1 d
C(15) C 0.6373(5) -0.1872(4) 0.1183(3) 0.032(2) Uani 1.00 1 d
C(16) C 0.6192(5) -0.0627(4) 0.0078(4) 0.033(2) Uani 1.00 1 d
C(17) C 0.6011(5) -0.0210(5) -0.0573(3) 0.033(2) Uani 1.00 1 d
C(18) C 0.5816(5) 0.1048(5) -0.1603(3) 0.036(2) Uani 1.00 1 d
C(19) C 0.5501(5) 0.0134(4) -0.1895(3) 0.033(2) Uani 1.00 1 d
C(20) C 0.5183(5) 0.0049(5) -0.2616(3) 0.032(2) Uani 1.00 1 d
C(21) C 0.4673(6) 0.0338(7) -0.4010(4) 0.059(3) Uani 1.00 1 d
C(22) C 0.4510(7) -0.0578(7) -0.3943(4) 0.061(3) Uani 1.00 1 d
H(1) H 0.8642 0.0484 0.2366 0.048 Uiso 1.00 1 c
H(2) H 0.9416 0.0395 0.3030 0.048 Uiso 1.00 1 c
H(3) H 1.0414 0.1275 0.2486 0.050 Uiso 1.00 1 c
H(4) H 0.9516 0.1865 0.2537 0.050 Uiso 1.00 1 c
H(5) H 0.6717 -0.2135 -0.4622 0.063 Uiso 1.00 1 c
H(6) H 0.6920 -0.0521 -0.4548 0.068 Uiso 1.00 1 c
H(7) H 0.8001 -0.2086 0.2364 0.065 Uiso 1.00 1 c
H(8) H 0.7795 -0.1927 0.3116 0.065 Uiso 1.00 1 c
H(9) H 0.6270 -0.2531 0.2705 0.077 Uiso 1.00 1 c
H(10) H 0.7050 -0.3302 0.2727 0.077 Uiso 1.00 1 c
H(11) H 0.4546 0.0627 -0.4461 0.069 Uiso 1.00 1 c
H(12) H 0.4265 -0.0963 -0.4339 0.070 Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.093 2.226
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, 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_publ_flag
C(3) Se(1) C(5) 94.3(2) yes
C(4) Se(2) C(5) 93.8(3) yes
C(9) Se(3) C(10) 92.2(3) yes
C(9) Se(4) C(11) 93.5(4) yes
C(14) Se(5) C(16) 93.9(3) yes
C(15) Se(6) C(16) 93.7(3) yes
C(20) Se(7) C(21) 92.3(3) yes
C(20) Se(8) C(22) 93.6(3) yes
Br(1) Fe(1) Br(2) 109.66(6) yes
Br(1) Fe(1) Br(3) 109.17(6) yes
Br(1) Fe(1) Br(4) 109.32(6) yes
Br(2) Fe(1) Br(3) 105.32(5) yes
Br(2) Fe(1) Br(4) 109.85(5) yes
Br(3) Fe(1) Br(4) 113.42(6) yes
C(1) S(1) C(3) 98.1(3) yes
C(2) S(2) C(4) 105.3(3) yes
C(6) S(3) C(7) 97.5(3) yes
C(6) S(4) C(8) 96.2(3) yes
C(12) S(5) C(14) 99.3(3) yes
C(13) S(6) C(15) 104.1(3) yes
C(17) S(7) C(18) 96.8(3) yes
C(17) S(8) C(19) 96.7(3) yes
C(2) C(1) S(1) 113.6(6) yes
S(2) C(2) C(1) 116.0(5) yes
C(4) C(3) Se(1) 116.9(4) yes
C(4) C(3) S(1) 127.1(5) yes
Se(1) C(3) S(1) 115.7(3) yes
Se(2) C(4) S(2) 113.2(3) yes
Se(2) C(4) C(3) 120.2(4) yes
S(2) C(4) C(3) 126.5(4) yes
C(6) C(5) Se(1) 121.2(5) yes
C(6) C(5) Se(2) 124.6(5) yes
Se(1) C(5) Se(2) 114.2(3) yes
S(3) C(6) S(4) 114.7(3) yes
S(3) C(6) C(5) 121.2(5) yes
S(4) C(6) C(5) 124.1(5) yes
C(8) C(7) S(3) 113.8(5) yes
C(8) C(7) O(1) 125.1(6) yes
S(3) C(7) O(1) 121.1(5) yes
C(9) C(8) S(4) 122.0(5) yes
C(9) C(8) C(7) 121.0(6) yes
S(4) C(8) C(7) 116.9(5) yes
Se(3) C(9) Se(4) 115.4(3) yes
Se(3) C(9) C(8) 122.9(5) yes
Se(4) C(9) C(8) 121.8(5) yes
C(11) C(10) Se(3) 120.3(6) yes
Se(4) C(11) C(10) 118.6(6) yes
C(13) C(12) S(5) 113.2(6) yes
S(6) C(13) C(12) 114.0(6) yes
C(15) C(14) Se(5) 117.8(4) yes
C(15) C(14) S(5) 126.8(5) yes
Se(5) C(14) S(5) 115.1(3) yes
Se(6) C(15) S(6) 113.1(3) yes
Se(6) C(15) C(14) 119.0(5) yes
S(6) C(15) C(14) 127.9(5) yes
C(17) C(16) Se(5) 122.5(5) yes
C(17) C(16) Se(6) 122.1(5) yes
Se(5) C(16) Se(6) 115.4(3) yes
S(7) C(17) S(8) 115.9(4) yes
S(7) C(17) C(16) 120.7(5) yes
S(8) C(17) C(16) 123.4(5) yes
C(19) C(18) S(7) 112.8(5) yes
C(19) C(18) O(2) 126.6(6) yes
S(7) C(18) O(2) 120.6(5) yes
C(20) C(19) S(8) 122.6(5) yes
C(20) C(19) C(18) 119.6(6) yes
S(8) C(19) C(18) 117.8(5) yes
Se(7) C(20) Se(8) 115.5(3) yes
Se(7) C(20) C(19) 122.1(5) yes
Se(8) C(20) C(19) 122.4(5) yes
C(22) C(21) Se(7) 120.8(6) yes
Se(8) C(22) C(21) 117.8(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br(1) Fe(1) 2.334(2) yes
Br(2) Fe(1) 2.371(1) yes
Br(3) Fe(1) 2.333(1) yes
Br(4) Fe(1) 2.334(1) yes
Se(1) C(3) 1.913(6) yes
Se(1) C(5) 1.895(6) yes
Se(2) C(4) 1.889(6) yes
Se(2) C(5) 1.890(6) yes
Se(3) C(9) 1.883(7) yes
Se(3) C(10) 1.894(8) yes
Se(4) C(9) 1.861(7) yes
Se(4) C(11) 1.886(8) yes
Se(5) C(14) 1.883(6) yes
Se(5) C(16) 1.865(6) yes
Se(6) C(15) 1.864(6) yes
Se(6) C(16) 1.874(6) yes
Se(7) C(20) 1.861(6) yes
Se(7) C(21) 1.878(8) yes
Se(8) C(20) 1.859(6) yes
Se(8) C(22) 1.880(8) yes
S(1) C(1) 1.808(7) yes
S(1) C(3) 1.732(6) yes
S(2) C(2) 1.808(7) yes
S(2) C(4) 1.748(6) yes
S(3) C(6) 1.738(6) yes
S(3) C(7) 1.773(6) yes
S(4) C(6) 1.766(6) yes
S(4) C(8) 1.754(7) yes
S(5) C(12) 1.791(8) yes
S(5) C(14) 1.746(6) yes
S(6) C(13) 1.790(8) yes
S(6) C(15) 1.746(6) yes
S(7) C(17) 1.731(7) yes
S(7) C(18) 1.787(6) yes
S(8) C(17) 1.727(6) yes
S(8) C(19) 1.722(6) yes
O(1) C(7) 1.230(8) yes
O(2) C(18) 1.222(8) yes
C(1) C(2) 1.50(1) yes
C(3) C(4) 1.361(8) yes
C(5) C(6) 1.340(8) yes
C(7) C(8) 1.440(9) yes
C(8) C(9) 1.383(9) yes
C(10) C(11) 1.31(1) yes
C(12) C(13) 1.52(1) yes
C(14) C(15) 1.375(9) yes
C(16) C(17) 1.370(9) yes
C(18) C(19) 1.434(9) yes
C(19) C(20) 1.395(9) yes
C(21) C(22) 1.31(1) yes
