#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:06:58 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/95/7039590.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_7039590
loop_
_publ_author_name
'Zhang, B.'
'Zhang, Y.'
'Wang, Z.'
'Yang, D.'
'Gao, Z.'
'Wang, D.'
'Guo, Y.'
'Zhu, D.'
'Mori, T.'
_publ_section_title
;
 [BEDT-TTF][Fe(C2O4)Cl2]: an organic-inorganic hybrid semiconductive
 antiferromagnet.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16561
_journal_page_last               16565
_journal_paper_doi               10.1039/c6dt01845a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C12 H8 Cl2 Fe O4 S8'
_chemical_formula_weight         599.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-20 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                112.062(2)
_cell_angle_beta                 103.775(2)
_cell_angle_gamma                100.328(4)
_cell_formula_units_Z            2
_cell_length_a                   8.896(2)
_cell_length_b                   11.401(3)
_cell_length_c                   11.427(3)
_cell_measurement_reflns_used    3589
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.4757
_cell_measurement_theta_min      2.0196
_cell_volume                     995.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17763
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0354
_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)+(0.0305P)²+1.0321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                4300
_reflns_number_total             4554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01845a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7039590.cif.'
_cod_original_cell_volume        995.7(5)
_cod_database_code               7039590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags
Fe1 Fe 0.67710(4) 0.37559(3) 0.35496(3) 0.01640(9) Uani 1 1 d .
Cl1 Cl 0.70967(8) 0.17183(6) 0.30202(6) 0.02278(14) Uani 1 1 d .
Cl2 Cl 0.52208(8) 0.33783(7) 0.14945(6) 0.02646(15) Uani 1 1 d .
S1 S 0.65499(7) 0.05410(6) -0.07901(6) 0.01806(13) Uani 1 1 d .
S2 S 0.94174(7) 0.28455(6) 0.05165(6) 0.02089(14) Uani 1 1 d .
S3 S 0.82414(7) -0.08056(6) 0.09120(6) 0.01798(13) Uani 1 1 d .
S4 S 1.11107(7) 0.15200(6) 0.23224(6) 0.01942(13) Uani 1 1 d .
S5 S 0.46053(7) 0.16059(6) -0.23916(6) 0.02022(14) Uani 1 1 d .
S6 S 0.80816(10) 0.43535(8) -0.08441(10) 0.0504(3) Uani 1 1 d .
S7 S 0.92662(8) -0.21915(7) 0.24955(7) 0.02763(16) Uani 1 1 d .
S8 S 1.27315(8) 0.06309(7) 0.42669(7) 0.02529(15) Uani 1 1 d .
O1 O 0.6478(2) 0.56649(17) 0.44758(17) 0.0189(3) Uani 1 1 d .
O2 O 0.8465(2) 0.44092(17) 0.55190(17) 0.0194(4) Uani 1 1 d .
O3 O 0.8850(2) 0.46779(18) 0.33897(17) 0.0205(4) Uani 1 1 d .
O4 O 0.4965(2) 0.33498(17) 0.43022(17) 0.0203(4) Uani 1 1 d .
C1 C 0.8491(3) 0.1301(2) 0.0332(2) 0.0159(5) Uani 1 1 d .
C2 C 0.9240(3) 0.0718(2) 0.1080(2) 0.0162(5) Uani 1 1 d .
C3 C 0.6447(3) 0.1828(2) -0.1244(2) 0.0176(5) Uani 1 1 d .
C4 C 0.7796(3) 0.2898(3) -0.0644(3) 0.0219(5) Uani 1 1 d .
C5 C 0.9712(3) -0.0764(2) 0.2251(2) 0.0182(5) Uani 1 1 d .
C6 C 1.1042(3) 0.0308(2) 0.2913(2) 0.0191(5) Uani 1 1 d .
C7 C 0.4798(3) 0.3294(3) -0.2164(3) 0.0244(5) Uani 1 1 d .
H7A H 0.3872 0.3291 -0.2848 0.029 Uiso 1 1 calc R
H7B H 0.4738 0.3822 -0.1272 0.029 Uiso 1 1 calc R
C8 C 0.6357(3) 0.3956(3) -0.2268(3) 0.0241(5) Uani 1 1 d .
H8A H 0.6275 0.4779 -0.2348 0.029 Uiso 1 1 calc R
H8B H 0.6513 0.3359 -0.3090 0.029 Uiso 1 1 calc R
C9 C 1.0761(3) -0.1664(3) 0.4114(3) 0.0253(6) Uani 1 1 d .
H9A H 1.0441 -0.1037 0.4812 0.030 Uiso 1 1 calc R
H9B H 1.0780 -0.2445 0.4298 0.030 Uiso 1 1 calc R
C10 C 1.2453(3) -0.0999(3) 0.4207(3) 0.0223(5) Uani 1 1 d .
H10A H 1.2697 -0.1571 0.3423 0.027 Uiso 1 1 calc R
H10B H 1.3244 -0.0930 0.5021 0.027 Uiso 1 1 calc R
C11 C 0.5443(3) 0.5673(2) 0.5051(2) 0.0162(5) Uani 1 1 d .
C12 C 0.9885(3) 0.4926(2) 0.5619(2) 0.0161(5) Uani 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O3 Fe1 O4 161.48(7) . .
O3 Fe1 O1 87.44(7) . .
O4 Fe1 O1 78.59(7) . .
O3 Fe1 O2 78.62(7) . .
O4 Fe1 O2 87.25(7) . .
O1 Fe1 O2 81.43(7) . .
O3 Fe1 Cl2 93.73(5) . .
O4 Fe1 Cl2 99.04(6) . .
O1 Fe1 Cl2 93.01(5) . .
O2 Fe1 Cl2 170.68(5) . .
O3 Fe1 Cl1 98.98(6) . .
O4 Fe1 Cl1 92.48(5) . .
O1 Fe1 Cl1 166.78(5) . .
O2 Fe1 Cl1 88.49(5) . .
Cl2 Fe1 Cl1 98.05(3) . .
C1 S1 C3 95.54(11) . .
C1 S2 C4 95.55(12) . .
C2 S3 C5 95.00(11) . .
C2 S4 C6 95.21(12) . .
C3 S5 C7 100.77(12) . .
C4 S6 C8 102.90(12) . .
C5 S7 C9 100.89(12) . .
C6 S8 C10 100.23(12) . .
C11 O1 Fe1 113.15(15) . .
C12 O2 Fe1 112.37(15) . .
C12 O3 Fe1 115.90(15) 2_766 .
C11 O4 Fe1 115.72(15) 2_666 .
C2 C1 S2 122.12(18) . .
C2 C1 S1 121.85(18) . .
S2 C1 S1 115.99(13) . .
C1 C2 S3 120.71(18) . .
C1 C2 S4 122.86(19) . .
S3 C2 S4 116.16(13) . .
C4 C3 S1 116.33(18) . .
C4 C3 S5 127.71(19) . .
S1 C3 S5 115.94(14) . .
C3 C4 S2 116.57(19) . .
C3 C4 S6 128.05(19) . .
S2 C4 S6 115.34(15) . .
C6 C5 S3 117.48(18) . .
C6 C5 S7 129.09(19) . .
S3 C5 S7 113.37(14) . .
C5 C6 S8 128.49(19) . .
C5 C6 S4 116.09(18) . .
S8 C6 S4 115.41(14) . .
C8 C7 S5 113.45(18) . .
C8 C7 H7A 108.9 . .
S5 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
S5 C7 H7B 108.9 . .
H7A C7 H7B 107.7 . .
C7 C8 S6 112.16(18) . .
C7 C8 H8A 109.2 . .
S6 C8 H8A 109.2 . .
C7 C8 H8B 109.2 . .
S6 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C10 C9 S7 112.84(18) . .
C10 C9 H9A 109.0 . .
S7 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
S7 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C9 C10 S8 114.37(18) . .
C9 C10 H10A 108.7 . .
S8 C10 H10A 108.7 . .
C9 C10 H10B 108.7 . .
S8 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
O1 C11 O4 127.5(2) . 2_666
O1 C11 C11 116.4(3) . 2_666
O4 C11 C11 116.1(3) 2_666 2_666
O2 C12 O3 127.3(2) . 2_766
O2 C12 C12 116.5(3) . 2_766
O3 C12 C12 116.2(3) 2_766 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 2.0418(18) .
Fe1 O4 2.0558(18) .
Fe1 O1 2.1281(18) .
Fe1 O2 2.1479(18) .
Fe1 Cl2 2.2556(9) .
Fe1 Cl1 2.2618(9) .
S1 C1 1.718(2) .
S1 C3 1.740(2) .
S2 C1 1.715(2) .
S2 C4 1.739(2) .
S3 C2 1.720(2) .
S3 C5 1.739(2) .
S4 C2 1.724(2) .
S4 C6 1.749(2) .
S5 C3 1.745(2) .
S5 C7 1.813(3) .
S6 C4 1.741(3) .
S6 C8 1.793(3) .
S7 C5 1.746(2) .
S7 C9 1.805(3) .
S8 C6 1.747(2) .
S8 C10 1.803(3) .
O1 C11 1.252(3) .
O2 C12 1.253(3) .
O3 C12 1.256(3) 2_766
O4 C11 1.254(3) 2_666
C1 C2 1.390(3) .
C3 C4 1.362(3) .
C5 C6 1.352(3) .
C7 C8 1.509(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.518(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O4 1.254(3) 2_666
C11 C11 1.542(4) 2_666
C12 O3 1.256(3) 2_766
C12 C12 1.542(4) 2_766
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A O1 0.99 2.55 3.330(3) 135.7 2_665
C10 H10A S5 0.99 2.91 3.713(3) 138.4 2_755
C8 H8A Cl2 0.99 2.69 3.477(3) 137.1 2_665
C10 H10B Cl1 0.99 2.77 3.513(3) 132.7 2_756
C9 H9B O2 0.99 2.52 3.474(3) 162.3 2_756
C9 H9B Cl1 0.99 2.90 3.403(3) 112.3 2_756
