#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307338.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_4307338
loop_
_publ_author_name
'Prasanta Ghosh'
'Keira Stobie'
'Eckhard Bill'
'Eberhard Bothe'
'Thomas Weyhermüller'
'Michael D. Ward'
'Jon A. McCleverty'
'Karl Wieghardt'
_publ_section_title
;
Electronic Structure of Nitric Oxide Adducts of
Bis(diaryl-1,2-dithiolene)iron Compounds: Four-Membered Electron-Transfer
Series [Fe(NO)(L)2]z (z= 1+, 0, 1-, 2-)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              522
_journal_page_last               532
_journal_paper_doi               10.1021/ic061874a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C32 H28 Fe N O S4'
_chemical_formula_weight         626.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0132(5)
_cell_length_b                   21.5449(6)
_cell_length_c                   16.2040(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5939.5(3)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1273 images at 0.3 deg. stepwise rotation in omega and phi, 36 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44408
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+10.5484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                7083
_reflns_number_total             8646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061874asi20060929_051334_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.27724(2) 0.2500 0.01638(12) Uani 1 2 d S . .
N21 N 0.0000 0.20128(15) 0.2500 0.0195(6) Uani 1 2 d S . .
O22 O 0.0000 0.14723(13) 0.2500 0.0287(7) Uani 1 2 d S . .
S1 S 0.07294(4) 0.29761(3) 0.35970(4) 0.02143(15) Uani 1 1 d . . .
S2 S -0.10337(4) 0.30495(3) 0.32322(4) 0.02079(15) Uani 1 1 d . . .
C1 C 0.00817(16) 0.30336(11) 0.43949(17) 0.0170(5) Uani 1 1 d . . .
C2 C -0.07149(17) 0.30951(12) 0.42319(16) 0.0178(5) Uani 1 1 d . . .
C3 C -0.13212(16) 0.32109(12) 0.48682(17) 0.0181(5) Uani 1 1 d . . .
C4 C -0.20487(17) 0.29098(13) 0.48388(18) 0.0211(6) Uani 1 1 d . . .
H4 H -0.2154 0.2623 0.4408 0.025 Uiso 1 1 calc R . .
C5 C -0.26181(18) 0.30255(14) 0.5431(2) 0.0255(6) Uani 1 1 d . . .
H5 H -0.3105 0.2811 0.5404 0.031 Uiso 1 1 calc R . .
C6 C -0.24886(19) 0.34499(13) 0.6063(2) 0.0273(7) Uani 1 1 d . . .
C7 C -0.17668(19) 0.37592(13) 0.6083(2) 0.0258(6) Uani 1 1 d . . .
H7 H -0.1669 0.4055 0.6505 0.031 Uiso 1 1 calc R . .
C8 C -0.11921(17) 0.36428(13) 0.54995(18) 0.0213(6) Uani 1 1 d . . .
H8 H -0.0705 0.3858 0.5527 0.026 Uiso 1 1 calc R . .
C9 C -0.3107(2) 0.35657(17) 0.6708(3) 0.0431(9) Uani 1 1 d . . .
H9A H -0.3549 0.3790 0.6459 0.065 Uiso 1 1 calc R . .
H9B H -0.2884 0.3814 0.7156 0.065 Uiso 1 1 calc R . .
H9C H -0.3293 0.3168 0.6927 0.065 Uiso 1 1 calc R . .
C10 C 0.04218(16) 0.29380(12) 0.52277(16) 0.0178(5) Uani 1 1 d . . .
C11 C 0.10855(18) 0.32606(14) 0.54974(18) 0.0230(6) Uani 1 1 d . . .
H11 H 0.1296 0.3589 0.5173 0.028 Uiso 1 1 calc R . .
C12 C 0.14370(18) 0.31009(15) 0.62389(19) 0.0266(6) Uani 1 1 d . . .
H12 H 0.1881 0.3331 0.6422 0.032 Uiso 1 1 calc R . .
C13 C 0.11614(19) 0.26170(14) 0.67203(18) 0.0261(6) Uani 1 1 d . . .
C14 C 0.0496(2) 0.23012(14) 0.64479(19) 0.0266(6) Uani 1 1 d . . .
H14 H 0.0293 0.1969 0.6769 0.032 Uiso 1 1 calc R . .
C15 C 0.01253(17) 0.24625(13) 0.57191(18) 0.0225(6) Uani 1 1 d . . .
H15 H -0.0335 0.2247 0.5553 0.027 Uiso 1 1 calc R . .
C16 C 0.1554(2) 0.24209(17) 0.7509(2) 0.0380(8) Uani 1 1 d . . .
H16A H 0.2117 0.2513 0.7477 0.057 Uiso 1 1 calc R . .
H16B H 0.1479 0.1974 0.7590 0.057 Uiso 1 1 calc R . .
H16C H 0.1322 0.2648 0.7973 0.057 Uiso 1 1 calc R . .
Fe2 Fe 0.0000 0.49939(2) 0.2500 0.01828(12) Uani 1 2 d S . .
N51 N 0.0000 0.57557(16) 0.2500 0.0235(7) Uani 1 2 d S . .
O52 O 0.0000 0.62933(15) 0.2500 0.0421(9) Uani 1 2 d S . .
S31 S 0.06460(4) 0.46944(3) 0.36135(5) 0.02308(15) Uani 1 1 d . . .
S32 S 0.10677(4) 0.47795(4) 0.17691(5) 0.02482(16) Uani 1 1 d . . .
C31 C 0.15863(16) 0.45485(12) 0.33059(17) 0.0178(5) Uani 1 1 d . . .
C32 C 0.17756(16) 0.45912(12) 0.24732(18) 0.0182(5) Uani 1 1 d . . .
C33 C 0.25756(16) 0.45148(12) 0.21257(17) 0.0183(5) Uani 1 1 d . . .
C34 C 0.32115(17) 0.48390(13) 0.24639(18) 0.0225(5) Uani 1 1 d . . .
H34 H 0.3138 0.5080 0.2949 0.027 Uiso 1 1 calc R . .
C35 C 0.39436(18) 0.48123(15) 0.2099(2) 0.0271(6) Uani 1 1 d . . .
H35 H 0.4364 0.5047 0.2326 0.033 Uiso 1 1 calc R . .
C36 C 0.40782(18) 0.44460(15) 0.1401(2) 0.0273(6) Uani 1 1 d . . .
C37 C 0.34480(18) 0.41131(13) 0.10784(19) 0.0238(6) Uani 1 1 d . . .
H37 H 0.3527 0.3854 0.0611 0.029 Uiso 1 1 calc R . .
C38 C 0.27102(17) 0.41536(13) 0.14265(17) 0.0209(5) Uani 1 1 d . . .
H38 H 0.2286 0.3931 0.1185 0.025 Uiso 1 1 calc R . .
C39 C 0.4883(2) 0.44160(19) 0.1006(2) 0.0374(8) Uani 1 1 d . . .
H39A H 0.5069 0.4838 0.0890 0.056 Uiso 1 1 calc R . .
H39B H 0.4851 0.4181 0.0489 0.056 Uiso 1 1 calc R . .
H39C H 0.5250 0.4210 0.1382 0.056 Uiso 1 1 calc R . .
C40 C 0.21418(16) 0.43414(12) 0.39475(16) 0.0170(5) Uani 1 1 d . . .
C41 C 0.22099(17) 0.46436(12) 0.47089(17) 0.0204(5) Uani 1 1 d . . .
H41 H 0.1896 0.4998 0.4820 0.024 Uiso 1 1 calc R . .
C42 C 0.27297(18) 0.44307(13) 0.53011(18) 0.0215(6) Uani 1 1 d . . .
H42 H 0.2768 0.4644 0.5812 0.026 Uiso 1 1 calc R . .
C43 C 0.31977(17) 0.39105(13) 0.51644(17) 0.0201(5) Uani 1 1 d . . .
C44 C 0.31210(16) 0.36034(12) 0.44129(17) 0.0192(5) Uani 1 1 d . . .
H44 H 0.3431 0.3245 0.4309 0.023 Uiso 1 1 calc R . .
C45 C 0.26027(17) 0.38095(12) 0.38139(16) 0.0185(5) Uani 1 1 d . . .
H45 H 0.2558 0.3589 0.3308 0.022 Uiso 1 1 calc R . .
C46 C 0.37663(19) 0.36883(14) 0.58161(19) 0.0262(6) Uani 1 1 d . . .
H46A H 0.3481 0.3451 0.6236 0.039 Uiso 1 1 calc R . .
H46B H 0.4022 0.4047 0.6074 0.039 Uiso 1 1 calc R . .
H46C H 0.4165 0.3423 0.5560 0.039 Uiso 1 1 calc R . .
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'
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'
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
_geom_angle_publ_flag
N21 Fe1 S2 105.72(2) . 3 ?
N21 Fe1 S2 105.72(2) . . ?
S2 Fe1 S2 148.56(5) 3 . ?
N21 Fe1 S1 101.45(2) . 3 ?
S2 Fe1 S1 87.78(3) 3 3 ?
S2 Fe1 S1 86.05(3) . 3 ?
N21 Fe1 S1 101.44(2) . . ?
S2 Fe1 S1 86.06(3) 3 . ?
S2 Fe1 S1 87.78(3) . . ?
S1 Fe1 S1 157.11(5) 3 . ?
O22 N21 Fe1 180.0 . . ?
C1 S1 Fe1 105.16(10) . . ?
C2 S2 Fe1 105.80(10) . . ?
C2 C1 C10 124.6(2) . . ?
C2 C1 S1 119.6(2) . . ?
C10 C1 S1 115.4(2) . . ?
C1 C2 C3 124.4(2) . . ?
C1 C2 S2 119.0(2) . . ?
C3 C2 S2 116.6(2) . . ?
C4 C3 C8 118.2(3) . . ?
C4 C3 C2 121.0(2) . . ?
C8 C3 C2 120.8(3) . . ?
C5 C4 C3 120.8(3) . . ?
C4 C5 C6 121.2(3) . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 C9 120.6(3) . . ?
C7 C6 C9 121.4(3) . . ?
C8 C7 C6 121.3(3) . . ?
C7 C8 C3 120.6(3) . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 C1 118.8(2) . . ?
C11 C10 C1 122.1(2) . . ?
C12 C11 C10 119.8(3) . . ?
C13 C12 C11 122.0(3) . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C16 122.7(3) . . ?
C14 C13 C16 119.6(3) . . ?
C15 C14 C13 121.2(3) . . ?
C14 C15 C10 120.5(3) . . ?
N51 Fe2 S31 106.99(2) . 3 ?
N51 Fe2 S31 106.99(2) . . ?
S31 Fe2 S31 146.03(5) 3 . ?
N51 Fe2 S32 102.02(2) . . ?
S31 Fe2 S32 84.86(3) 3 . ?
S31 Fe2 S32 88.16(3) . . ?
N51 Fe2 S32 102.02(2) . 3 ?
S31 Fe2 S32 88.16(3) 3 3 ?
S31 Fe2 S32 84.86(3) . 3 ?
S32 Fe2 S32 155.95(5) . 3 ?
O52 N51 Fe2 180.0 . . ?
C31 S31 Fe2 106.37(10) . . ?
C32 S32 Fe2 105.68(10) . . ?
C32 C31 C40 123.8(2) . . ?
C32 C31 S31 119.3(2) . . ?
C40 C31 S31 116.8(2) . . ?
C31 C32 C33 125.0(2) . . ?
C31 C32 S32 120.1(2) . . ?
C33 C32 S32 114.8(2) . . ?
C38 C33 C34 118.0(3) . . ?
C38 C33 C32 121.5(3) . . ?
C34 C33 C32 120.4(2) . . ?
C35 C34 C33 120.6(3) . . ?
C34 C35 C36 121.2(3) . . ?
C37 C36 C35 117.9(3) . . ?
C37 C36 C39 121.1(3) . . ?
C35 C36 C39 121.0(3) . . ?
C38 C37 C36 121.0(3) . . ?
C37 C38 C33 121.2(3) . . ?
C41 C40 C45 118.0(2) . . ?
C41 C40 C31 122.3(2) . . ?
C45 C40 C31 119.7(2) . . ?
C42 C41 C40 120.7(3) . . ?
C41 C42 C43 121.5(3) . . ?
C44 C43 C42 117.9(3) . . ?
C44 C43 C46 121.4(3) . . ?
C42 C43 C46 120.7(3) . . ?
C45 C44 C43 121.4(2) . . ?
C44 C45 C40 120.6(2) . . ?
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
Fe1 N21 1.636(3) . ?
Fe1 S2 2.2039(7) 3 ?
Fe1 S2 2.2039(7) . ?
Fe1 S1 2.2118(7) 3 ?
Fe1 S1 2.2118(7) . ?
N21 O22 1.164(4) . ?
S1 C1 1.703(3) . ?
S2 C2 1.711(3) . ?
C1 C2 1.387(4) . ?
C1 C10 1.483(4) . ?
C2 C3 1.480(4) . ?
C3 C4 1.398(4) . ?
C3 C8 1.400(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.398(4) . ?
C6 C9 1.503(4) . ?
C7 C8 1.383(4) . ?
C10 C15 1.392(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.385(4) . ?
C12 C13 1.384(5) . ?
C13 C14 1.392(5) . ?
C13 C16 1.502(4) . ?
C14 C15 1.383(4) . ?
Fe2 N51 1.641(3) . ?
Fe2 S31 2.2090(8) 3 ?
Fe2 S31 2.2090(8) . ?
Fe2 S32 2.2172(8) . ?
Fe2 S32 2.2172(8) 3 ?
N51 O52 1.158(5) . ?
S31 C31 1.705(3) . ?
S32 C32 1.708(3) . ?
C31 C32 1.390(4) . ?
C31 C40 1.474(4) . ?
C32 C33 1.482(4) . ?
C33 C38 1.393(4) . ?
C33 C34 1.400(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.398(5) . ?
C36 C37 1.392(4) . ?
C36 C39 1.512(4) . ?
C37 C38 1.379(4) . ?
C40 C41 1.400(4) . ?
C40 C45 1.405(4) . ?
C41 C42 1.383(4) . ?
C42 C43 1.392(4) . ?
C43 C44 1.392(4) . ?
C43 C46 1.510(4) . ?
C44 C45 1.384(4) . ?
