#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:13 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180394 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/63/7206316.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_7206316
loop_
_publ_author_name
'Kara, Hulya'
'Adams, Christopher J.'
'Schwarz, Björn'
'Orpen, A. Guy'
_publ_section_title
;
 The use of [Fe(dithiooxalate)2(NO)]2− as a tecton in crystal
 engineering
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5082
_journal_paper_doi               10.1039/c1ce05309d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C14 H12 Fe N3 O6 S4'
_chemical_formula_weight         502.36
_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
_cell_angle_alpha                71.61(3)
_cell_angle_beta                 68.23(3)
_cell_angle_gamma                62.68(3)
_cell_formula_units_Z            2
_cell_length_a                   10.070(2)
_cell_length_b                   10.547(2)
_cell_length_c                   10.690(2)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      2.208
_cell_volume                     922.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SHELXTL (Bruker, 2002)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10631
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0363P)²+0.6862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                3716
_reflns_number_total             4203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05309d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        922.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206316
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
C1 C 0.1982(2) 1.27584(19) 0.7242(2) 0.0166(4) Uani 1 1 d . . .
C2 C 0.3537(2) 1.29521(19) 0.66769(18) 0.0143(4) Uani 1 1 d . . .
C3 C 0.6580(2) 0.70821(19) 0.99512(19) 0.0147(4) Uani 1 1 d . . .
C4 C 0.5066(2) 0.68129(19) 1.04744(19) 0.0150(4) Uani 1 1 d . . .
C5 C 0.2318(2) -0.1718(2) 0.6260(2) 0.0165(4) Uani 1 1 d . . .
H5 H 0.2904 -0.1436 0.5374 0.020 Uiso 1 1 calc R . .
C6 C 0.2860(2) -0.3125(2) 0.6931(2) 0.0186(4) Uani 1 1 d . . .
H6 H 0.3832 -0.3809 0.6522 0.022 Uiso 1 1 calc R . .
C7 C 0.0669(2) -0.2594(2) 0.8799(2) 0.0186(4) Uani 1 1 d . . .
H7 H 0.0106 -0.2917 0.9678 0.022 Uiso 1 1 calc R . .
C8 C 0.0097(2) -0.1160(2) 0.8181(2) 0.0170(4) Uani 1 1 d . . .
H8 H -0.0846 -0.0488 0.8643 0.020 Uiso 1 1 calc R . .
C9 C 0.0915(2) -0.07040(19) 0.68724(19) 0.0130(3) Uani 1 1 d . . .
C10 C 0.0297(2) 0.08176(19) 0.61473(19) 0.0135(3) Uani 1 1 d . . .
C11 C 0.1258(2) 0.1363(2) 0.5003(2) 0.0196(4) Uani 1 1 d . . .
H11 H 0.2317 0.0762 0.4679 0.024 Uiso 1 1 calc R . .
C12 C 0.0668(2) 0.2776(2) 0.4343(2) 0.0211(4) Uani 1 1 d . . .
H12 H 0.1323 0.3156 0.3575 0.025 Uiso 1 1 calc R . .
C13 C -0.1794(2) 0.3127(2) 0.5868(2) 0.0214(4) Uani 1 1 d . . .
H13 H -0.2853 0.3748 0.6148 0.026 Uiso 1 1 calc R . .
C14 C -0.1251(2) 0.1728(2) 0.6577(2) 0.0187(4) Uani 1 1 d . . .
H14 H -0.1932 0.1389 0.7353 0.022 Uiso 1 1 calc R . .
Fe1 Fe 0.44564(3) 0.95918(3) 0.80829(3) 0.01241(8) Uani 1 1 d . . .
H2A H 0.233(3) -0.441(3) 0.852(2) 0.015 Uiso 1 1 d . . .
H3A H -0.123(3) 0.450(2) 0.435(2) 0.015 Uiso 1 1 d . . .
H6A H 0.327(3) 0.515(2) 0.182(2) 0.015 Uiso 1 1 d . . .
H6B H 0.158(3) 0.555(2) 0.216(2) 0.015 Uiso 1 1 d . . .
N1 N 0.50523(19) 0.87619(17) 0.67491(17) 0.0177(3) Uani 1 1 d . . .
N2 N 0.20124(19) -0.35248(17) 0.81607(17) 0.0162(3) Uani 1 1 d . . .
N3 N -0.0824(2) 0.36038(17) 0.47880(17) 0.0188(3) Uani 1 1 d . . .
O1 O 0.08375(16) 1.37973(15) 0.69490(16) 0.0241(3) Uani 1 1 d . . .
O2 O 0.35550(16) 1.41051(14) 0.59566(14) 0.0198(3) Uani 1 1 d . . .
O3 O 0.76810(15) 0.62029(14) 1.04183(14) 0.0183(3) Uani 1 1 d . . .
O4 O 0.50191(16) 0.57561(14) 1.13651(14) 0.0195(3) Uani 1 1 d . . .
O5 O 0.5666(2) 0.8002(2) 0.59422(19) 0.0421(5) Uani 1 1 d . . .
O6 O 0.2502(2) 0.47955(18) 0.2116(2) 0.0371(4) Uani 1 1 d . . .
S1 S 0.19325(5) 1.11384(5) 0.82335(5) 0.01561(10) Uani 1 1 d . . .
S2 S 0.51247(5) 1.15371(5) 0.71523(5) 0.01499(10) Uani 1 1 d . . .
S3 S 0.66153(5) 0.86309(5) 0.87960(5) 0.01660(11) Uani 1 1 d . . .
S4 S 0.35318(5) 0.80446(5) 0.98025(5) 0.01644(11) 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'
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'
Fe Fe 0.3463 0.8444 '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
O1 C1 C2 117.11(16) . . ?
O1 C1 S1 123.93(16) . . ?
C2 C1 S1 118.96(13) . . ?
O2 C2 C1 118.06(16) . . ?
O2 C2 S2 124.50(15) . . ?
C1 C2 S2 117.41(13) . . ?
O3 C3 C4 118.44(16) . . ?
O3 C3 S3 123.30(15) . . ?
C4 C3 S3 118.21(13) . . ?
O4 C4 C3 117.67(16) . . ?
O4 C4 S4 124.19(15) . . ?
C3 C4 S4 118.12(13) . . ?
C6 C5 C9 120.31(18) . . ?
C6 C5 H5 119.8 . . ?
C9 C5 H5 119.8 . . ?
N2 C6 C5 119.59(18) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C8 120.06(18) . . ?
N2 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 119.50(18) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C5 C9 C8 118.02(17) . . ?
C5 C9 C10 120.94(17) . . ?
C8 C9 C10 121.03(17) . . ?
C14 C10 C11 118.18(17) . . ?
C14 C10 C9 121.15(17) . . ?
C11 C10 C9 120.66(17) . . ?
C12 C11 C10 119.95(19) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N3 C12 C11 119.66(19) . . ?
N3 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N3 C13 C14 119.83(19) . . ?
N3 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C10 119.73(18) . . ?
C13 C14 H14 120.1 . . ?
C10 C14 H14 120.1 . . ?
N1 Fe1 S3 101.94(7) . . ?
N1 Fe1 S2 103.72(6) . . ?
S3 Fe1 S2 83.70(3) . . ?
N1 Fe1 S4 100.56(6) . . ?
S3 Fe1 S4 89.16(4) . . ?
S2 Fe1 S4 155.61(3) . . ?
N1 Fe1 S1 106.82(7) . . ?
S3 Fe1 S1 151.21(3) . . ?
S2 Fe1 S1 88.26(3) . . ?
S4 Fe1 S1 86.88(4) . . ?
O5 N1 Fe1 167.73(17) . . ?
C7 N2 C6 122.45(17) . . ?
C7 N2 H2A 119.9(15) . . ?
C6 N2 H2A 117.6(15) . . ?
C12 N3 C13 122.63(17) . . ?
C12 N3 H3A 121.0(15) . . ?
C13 N3 H3A 116.4(15) . . ?
H6A O6 H6B 108.7(19) . . ?
C1 S1 Fe1 105.99(8) . . ?
C2 S2 Fe1 106.54(7) . . ?
C3 S3 Fe1 106.64(7) . . ?
C4 S4 Fe1 106.04(7) . . ?
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
C1 O1 1.232(2) . ?
C1 C2 1.541(3) . ?
C1 S1 1.7151(19) . ?
C2 O2 1.221(2) . ?
C2 S2 1.725(2) . ?
C3 O3 1.230(2) . ?
C3 C4 1.544(3) . ?
C3 S3 1.7154(19) . ?
C4 O4 1.223(2) . ?
C4 S4 1.727(2) . ?
C5 C6 1.375(3) . ?
C5 C9 1.392(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.335(3) . ?
C6 H6 0.9500 . ?
C7 N2 1.333(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.490(2) . ?
C10 C14 1.392(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 N3 1.332(3) . ?
C12 H12 0.9500 . ?
C13 N3 1.337(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
Fe1 N1 1.6823(18) . ?
Fe1 S3 2.2483(9) . ?
Fe1 S2 2.2661(8) . ?
Fe1 S4 2.2674(10) . ?
Fe1 S1 2.2811(11) . ?
N1 O5 1.164(2) . ?
N2 H2A 0.84(2) . ?
N3 H3A 0.88(2) . ?
O6 H6A 0.92(2) . ?
O6 H6B 0.90(2) . ?
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
O1 C1 C2 O2 -1.3(3) . . . . ?
S1 C1 C2 O2 178.96(14) . . . . ?
O1 C1 C2 S2 176.81(15) . . . . ?
S1 C1 C2 S2 -3.0(2) . . . . ?
O3 C3 C4 O4 2.3(3) . . . . ?
S3 C3 C4 O4 -175.23(14) . . . . ?
O3 C3 C4 S4 -179.46(14) . . . . ?
S3 C3 C4 S4 3.0(2) . . . . ?
C9 C5 C6 N2 1.8(3) . . . . ?
N2 C7 C8 C9 1.7(3) . . . . ?
C6 C5 C9 C8 0.6(3) . . . . ?
C6 C5 C9 C10 -178.80(18) . . . . ?
C7 C8 C9 C5 -2.3(3) . . . . ?
C7 C8 C9 C10 177.11(17) . . . . ?
C5 C9 C10 C14 163.22(19) . . . . ?
C8 C9 C10 C14 -16.2(3) . . . . ?
C5 C9 C10 C11 -15.9(3) . . . . ?
C8 C9 C10 C11 164.69(18) . . . . ?
C14 C10 C11 C12 0.9(3) . . . . ?
C9 C10 C11 C12 -179.95(18) . . . . ?
C10 C11 C12 N3 -1.2(3) . . . . ?
N3 C13 C14 C10 -1.0(3) . . . . ?
C11 C10 C14 C13 0.2(3) . . . . ?
C9 C10 C14 C13 -178.96(18) . . . . ?
S3 Fe1 N1 O5 22.4(8) . . . . ?
S2 Fe1 N1 O5 108.8(8) . . . . ?
S4 Fe1 N1 O5 -69.0(8) . . . . ?
S1 Fe1 N1 O5 -158.9(8) . . . . ?
C8 C7 N2 C6 0.8(3) . . . . ?
C5 C6 N2 C7 -2.5(3) . . . . ?
C11 C12 N3 C13 0.5(3) . . . . ?
C14 C13 N3 C12 0.6(3) . . . . ?
O1 C1 S1 Fe1 170.88(16) . . . . ?
C2 C1 S1 Fe1 -9.37(16) . . . . ?
N1 Fe1 S1 C1 -90.25(9) . . . . ?
S3 Fe1 S1 C1 87.11(8) . . . . ?
S2 Fe1 S1 C1 13.56(7) . . . . ?
S4 Fe1 S1 C1 169.66(7) . . . . ?
O2 C2 S2 Fe1 -168.30(15) . . . . ?
C1 C2 S2 Fe1 13.75(15) . . . . ?
N1 Fe1 S2 C2 91.92(9) . . . . ?
S3 Fe1 S2 C2 -167.29(7) . . . . ?
S4 Fe1 S2 C2 -93.51(9) . . . . ?
S1 Fe1 S2 C2 -14.97(7) . . . . ?
O3 C3 S3 Fe1 171.19(15) . . . . ?
C4 C3 S3 Fe1 -11.44(15) . . . . ?
N1 Fe1 S3 C3 -88.51(9) . . . . ?
S2 Fe1 S3 C3 168.75(7) . . . . ?
S4 Fe1 S3 C3 12.11(7) . . . . ?
S1 Fe1 S3 C3 94.08(8) . . . . ?
O4 C4 S4 Fe1 -174.91(15) . . . . ?
C3 C4 S4 Fe1 6.95(15) . . . . ?
N1 Fe1 S4 C4 91.30(9) . . . . ?
S3 Fe1 S4 C4 -10.69(7) . . . . ?
S2 Fe1 S4 C4 -83.33(9) . . . . ?
S1 Fe1 S4 C4 -162.16(7) . . . . ?
