#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:54:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203158.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_7203158
loop_
_publ_author_name
'Simonov, S. V.'
'Zorina, L. V.'
'Khasanov, S. S.'
'Shibaeva, R. P.'
'Shevyakova, I. Yu.'
'Buravov, L. I.'
'Yagubskii, E. B.'
'Canadell, E.'
_publ_section_title
;
 Molecular conductors with the common and robust building block
 (BEDT-TTF)2NP (NP = [FeNO(CN)5]2--) but different band filling
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              787
_journal_paper_doi               10.1039/b514912f
_journal_volume                  16
_journal_year                    2006
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          '2(C10 H8 S8), C5 Fe N6 O'
_chemical_formula_moiety         '2(C10 H8 S8), C5 Fe N6 O'
_chemical_formula_sum            'C25 H16 Fe N6 O S16'
_chemical_formula_weight         985.25
_chemical_name_systematic
;
bis(bis(ethylenedithio)tetrathiafulvalene)(pentacyano-(nitroso)-iron)
;
_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
_cell_angle_alpha                99.91(1)
_cell_angle_beta                 101.54(1)
_cell_angle_gamma                94.59(1)
_cell_formula_units_Z            1
_cell_length_a                   6.686(1)
_cell_length_b                   8.672(1)
_cell_length_c                   16.095(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.12
_cell_measurement_theta_min      10.51
_cell_volume                     894.3(2)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'WINGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3457
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  150
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.9529
_exptl_absorpt_correction_T_min  0.6059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'WINGX (Farrugia, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+1.0999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                2087
_reflns_number_total             3079
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b514912f.txt
_cod_data_source_block           (1)
_cod_database_code               7203158
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54355(19) 0.36869(17) 0.37172(9) 0.0312(3) Uani 1 1 d . . .
S2 S 0.1151(2) 0.42030(18) 0.33547(9) 0.0352(4) Uani 1 1 d . . .
S3 S 0.4758(2) 0.20983(17) 0.53177(9) 0.0328(4) Uani 1 1 d . . .
S4 S 0.0514(2) 0.27731(18) 0.50285(9) 0.0335(4) Uani 1 1 d . . .
S5 S 0.6444(2) 0.4937(2) 0.22527(10) 0.0395(4) Uani 1 1 d . . .
S6 S 0.1237(2) 0.5488(2) 0.17995(10) 0.0440(4) Uani 1 1 d . . .
S7 S 0.4616(2) 0.05278(18) 0.67811(9) 0.0348(4) Uani 1 1 d . . .
S8 S -0.0555(2) 0.1278(2) 0.64090(10) 0.0442(4) Uani 1 1 d . . .
C1 C 0.3094(8) 0.3524(6) 0.4005(3) 0.0282(12) Uani 1 1 d . . .
C2 C 0.2830(7) 0.2880(6) 0.4705(3) 0.0268(12) Uani 1 1 d . . .
C3 C 0.4631(8) 0.4548(6) 0.2840(3) 0.0276(12) Uani 1 1 d . . .
C4 C 0.2599(8) 0.4772(6) 0.2653(3) 0.0297(12) Uani 1 1 d . . .
C5 C 0.3295(7) 0.1456(6) 0.6000(3) 0.0241(11) Uani 1 1 d . . .
C6 C 0.1307(8) 0.1763(6) 0.5856(3) 0.0282(12) Uani 1 1 d . . .
C7 C 0.4788(9) 0.4840(7) 0.1219(4) 0.0383(14) Uani 1 1 d . . .
H7A H 0.5618 0.5065 0.0814 0.046 Uiso 1 1 calc R . .
H7B H 0.4099 0.3775 0.1012 0.046 Uiso 1 1 calc R . .
C8 C 0.3197(8) 0.5965(7) 0.1229(4) 0.0376(14) Uani 1 1 d . . .
H8A H 0.2541 0.5989 0.0638 0.045 Uiso 1 1 calc R . .
H8B H 0.3881 0.7014 0.1494 0.045 Uiso 1 1 calc R . .
C9 C 0.2553(10) -0.0161(9) 0.7250(5) 0.0541(19) Uani 1 1 d . . .
H9A H 0.1868 -0.1143 0.6884 0.065 Uiso 1 1 calc R . .
H9B H 0.3164 -0.0400 0.7806 0.065 Uiso 1 1 calc R . .
C10 C 0.1001(10) 0.0867(9) 0.7382(4) 0.0543(19) Uani 1 1 d . . .
H10A H 0.1673 0.1859 0.7742 0.065 Uiso 1 1 calc R . .
H10B H 0.0100 0.0395 0.7696 0.065 Uiso 1 1 calc R . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0442(4) Uani 1 2 d S . .
C11 C 0.1040(9) 0.1881(7) -0.0341(4) 0.0385(14) Uani 1 1 d . A .
C12 C 0.1786(9) 0.0651(7) 0.1133(4) 0.0382(14) Uani 1 1 d . A .
N11 N 0.1633(9) 0.2984(7) -0.0547(4) 0.0606(17) Uani 1 1 d . . .
N12 N 0.2836(10) 0.1002(7) 0.1813(4) 0.0626(17) Uani 1 1 d . . .
C13 C -0.1986(9) 0.1009(7) 0.0372(4) 0.0521(16) Uani 0.50 1 d P A 1
N13 N -0.3268(12) 0.1643(9) 0.0609(5) 0.108(3) Uani 0.50 1 d P A 1
N14 N -0.1986(9) 0.1009(7) 0.0372(4) 0.0521(16) Uani 0.50 1 d P A 2
O14 O -0.3268(12) 0.1643(9) 0.0609(5) 0.108(3) Uani 0.50 1 d P A 2
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'
Fe Fe 0.3463 0.8444 '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'
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'
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
_geom_angle_publ_flag
C1 S1 C3 96.1(2) . . no
C1 S2 C4 96.5(2) . . no
C2 S3 C5 96.5(2) . . no
C2 S4 C6 95.9(2) . . no
C3 S5 C7 99.7(3) . . no
C4 S6 C8 102.6(3) . . no
C5 S7 C9 101.2(3) . . no
C6 S8 C10 101.4(3) . . no
C2 C1 S2 123.2(4) . . no
C2 C1 S1 121.8(4) . . no
S2 C1 S1 115.0(3) . . no
C1 C2 S3 122.8(4) . . no
C1 C2 S4 122.5(4) . . no
S3 C2 S4 114.8(3) . . no
C4 C3 S1 116.8(4) . . no
C4 C3 S5 126.7(4) . . no
S1 C3 S5 116.4(3) . . no
C3 C4 S6 129.5(4) . . no
C3 C4 S2 115.6(4) . . no
S6 C4 S2 114.9(3) . . no
C6 C5 S3 115.9(4) . . no
C6 C5 S7 129.3(4) . . no
S3 C5 S7 114.7(3) . . no
C5 C6 S8 127.7(4) . . no
C5 C6 S4 116.9(4) . . no
S8 C6 S4 115.4(3) . . no
C8 C7 S5 113.6(4) . . no
C8 C7 H7A 108.8 . . no
S5 C7 H7A 108.8 . . no
C8 C7 H7B 108.8 . . no
S5 C7 H7B 108.8 . . no
H7A C7 H7B 107.7 . . no
C7 C8 S6 114.4(4) . . no
C7 C8 H8A 108.6 . . no
S6 C8 H8A 108.6 . . no
C7 C8 H8B 108.7 . . no
S6 C8 H8B 108.7 . . no
H8A C8 H8B 107.6 . . no
C10 C9 S7 118.0(5) . . no
C10 C9 H9A 107.8 . . no
S7 C9 H9A 107.8 . . no
C10 C9 H9B 107.8 . . no
S7 C9 H9B 107.8 . . no
H9A C9 H9B 107.1 . . no
C9 C10 S8 115.3(5) . . no
C9 C10 H10A 108.4 . . no
S8 C10 H10A 108.4 . . no
C9 C10 H10B 108.4 . . no
S8 C10 H10B 108.4 . . no
H10A C10 H10B 107.5 . . no
N14 Fe1 C13 180.0(4) 2 . no
C13 Fe1 C13 180.0(4) 2 . no
N14 Fe1 C11 89.8(3) 2 . no
C13 Fe1 C11 90.2(3) . . no
C11 Fe1 C11 180.0(3) . 2 no
N14 Fe1 C12 89.8(3) 2 . no
C13 Fe1 C12 90.2(3) . . no
C11 Fe1 C12 90.3(2) . . no
C12 Fe1 C12 180.0(2) 2 . no
N11 C11 Fe1 179.3(6) . . no
N12 C12 Fe1 178.2(5) . . no
N13 C13 Fe1 179.4(7) . . no
O14 N14 Fe1 179.4(7) . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.721(5) . no
S1 C3 1.721(5) . no
S2 C1 1.709(5) . no
S2 C4 1.735(5) . no
S3 C2 1.720(5) . no
S3 C5 1.739(5) . no
S4 C2 1.730(5) . no
S4 C6 1.737(5) . no
S5 C3 1.727(5) . no
S5 C7 1.789(6) . no
S6 C4 1.727(5) . no
S6 C8 1.804(5) . no
S7 C5 1.740(5) . no
S7 C9 1.808(6) . no
S8 C6 1.734(5) . no
S8 C10 1.805(6) . no
C1 C2 1.375(7) . no
C3 C4 1.368(7) . no
C5 C6 1.359(7) . no
C7 C8 1.500(8) . no
C7 H7A 0.97 . no
C7 H7B 0.97 . no
C8 H8A 0.97 . no
C8 H8B 0.97 . no
C9 C10 1.445(9) . no
C9 H9A 0.97 . no
C9 H9B 0.97 . no
C10 H10A 0.97 . no
C10 H10B 0.97 . no
Fe1 N14 1.792(6) 2 no
Fe1 C13 1.792(6) 2 no
Fe1 C13 1.792(6) . no
Fe1 C11 1.929(6) . no
Fe1 C11 1.929(6) 2 no
Fe1 C12 1.933(6) 2 no
Fe1 C12 1.933(6) . no
C11 N11 1.133(7) . no
C12 N12 1.152(8) . no
C13 N13 1.147(8) . no
N14 O14 1.147(8) . no
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
_geom_hbond_publ_flag
C7 H7B N13 0.97 2.74 3.239(9) 112.6 1_655 n
C7 H7B N11 0.97 2.66 3.256(8) 120.4 . n
C7 H7B C11 0.97 2.84 3.661(8) 142.8 . n
C7 H7A N11 0.97 2.55 3.387(8) 144.7 2_665 n
C8 H8A N11 0.97 2.89 3.432(9) 116.1 . n
C9 H9B N12 0.97 2.73 3.345(9) 121.5 2_656 n
C10 H10B N12 0.97 2.55 3.504(9) 166.9 2_556 n
C10 H10A N11 0.97 2.76 3.445(9) 127.8 1_556 n
C10 H10B C12 0.97 2.71 3.661(8) 168.0 2_556 n
C7 H7B O14 0.97 2.74 3.239(9) 112.6 1_655 n
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S2 C1 C2 -179.2(5) . . . . no
C4 S2 C1 S1 0.3(4) . . . . no
C3 S1 C1 C2 -179.9(5) . . . . no
C3 S1 C1 S2 0.6(4) . . . . no
S2 C1 C2 S3 176.2(3) . . . . no
S1 C1 C2 S3 -3.3(7) . . . . no
S2 C1 C2 S4 -3.0(7) . . . . no
S1 C1 C2 S4 177.5(3) . . . . no
C5 S3 C2 C1 -176.9(5) . . . . no
C5 S3 C2 S4 2.3(4) . . . . no
C6 S4 C2 C1 176.5(5) . . . . no
C6 S4 C2 S3 -2.7(4) . . . . no
C1 S1 C3 C4 -1.5(5) . . . . no
C1 S1 C3 S5 -177.9(3) . . . . no
C7 S5 C3 C4 -23.4(6) . . . . no
C7 S5 C3 S1 152.7(3) . . . . no
S1 C3 C4 S6 -176.0(4) . . . . no
S5 C3 C4 S6 0.1(9) . . . . no
S1 C3 C4 S2 1.9(6) . . . . no
S5 C3 C4 S2 178.0(3) . . . . no
C8 S6 C4 C3 -2.6(6) . . . . no
C8 S6 C4 S2 179.5(3) . . . . no
C1 S2 C4 C3 -1.3(5) . . . . no
C1 S2 C4 S6 176.9(3) . . . . no
C2 S3 C5 C6 -0.8(5) . . . . no
C2 S3 C5 S7 179.9(3) . . . . no
C9 S7 C5 C6 7.6(6) . . . . no
C9 S7 C5 S3 -173.2(4) . . . . no
S3 C5 C6 S8 179.6(3) . . . . no
S7 C5 C6 S8 -1.3(8) . . . . no
S3 C5 C6 S4 -1.0(6) . . . . no
S7 C5 C6 S4 178.2(3) . . . . no
C10 S8 C6 C5 17.2(6) . . . . no
C10 S8 C6 S4 -162.3(4) . . . . no
C2 S4 C6 C5 2.2(5) . . . . no
C2 S4 C6 S8 -178.3(3) . . . . no
C3 S5 C7 C8 57.3(4) . . . . no
S5 C7 C8 S6 -69.1(5) . . . . no
C4 S6 C8 C7 36.7(5) . . . . no
C5 S7 C9 C10 -39.9(7) . . . . no
S7 C9 C10 S8 64.8(8) . . . . no
C6 S8 C10 C9 -47.9(6) . . . . no
