#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/70/7017037.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_7017037
loop_
_publ_author_name
'Xu, Fenfen'
'Du, Shaowu'
'Liu, Yuping'
'Hassan, Jacqueline'
'Zhang, Jie'
'Bond, Alan M.'
_publ_section_title
;
 Synthesis and characterization of diiron dithiolate complexes containing
 a quinoxaline bridge.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10907
_journal_page_last               10917
_journal_paper_doi               10.1039/c1dt10953g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C16.5 H9 Cl Fe2 N2 O6 S2'
_chemical_formula_weight         542.53
_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                89.908(12)
_cell_angle_beta                 81.324(10)
_cell_angle_gamma                77.667(10)
_cell_formula_units_Z            2
_cell_length_a                   6.801(2)
_cell_length_b                   11.254(4)
_cell_length_c                   13.330(5)
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.78
_cell_volume                     984.8(6)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       'ω 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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7453
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku Crystalclear)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             542
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .09
_refine_diff_density_max         2.532
_refine_diff_density_min         -2.780
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1065P)²+2.3408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3758
_reflns_number_total             4329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10953g.txt
_cod_data_source_block           compound_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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        984.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16.50 H9 Cl Fe2 N2 O6 S2'
_cod_database_code               7017037
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0546
#END Tags that were not found in dictionaries
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 -2.16092(7) 0.34988(4) 1.29189(4) 0.01466(17) Uani 1 1 d .
Fe2 Fe -2.26778(7) 0.19496(4) 1.41309(4) 0.01587(17) Uani 1 1 d .
S1 S -1.94768(13) 0.17884(8) 1.33045(6) 0.0161(2) Uani 1 1 d .
S2 S -2.37958(12) 0.23303(7) 1.26249(6) 0.0155(2) Uani 1 1 d .
N1 N -1.7354(5) 0.1178(3) 1.0670(2) 0.0168(6) Uani 1 1 d .
N2 N -2.1217(4) 0.1658(3) 1.0042(2) 0.0172(6) Uani 1 1 d .
O1 O -2.0321(6) 0.4194(3) 1.0829(2) 0.0361(7) Uani 1 1 d .
O2 O -1.9193(5) 0.4928(3) 1.3859(3) 0.0363(7) Uani 1 1 d .
O3 O -2.5145(5) 0.5503(3) 1.3475(3) 0.0383(8) Uani 1 1 d .
O4 O -2.3038(6) -0.0593(3) 1.4255(3) 0.0476(10) Uani 1 1 d .
O5 O -2.6797(4) 0.3150(3) 1.5093(2) 0.0282(6) Uani 1 1 d .
O6 O -2.1204(5) 0.2250(4) 1.6054(2) 0.0419(8) Uani 1 1 d .
C1 C -2.0786(6) 0.3918(3) 1.1642(3) 0.0226(7) Uani 1 1 d .
C2 C -2.0122(6) 0.4350(4) 1.3515(3) 0.0225(7) Uani 1 1 d .
C3 C -2.3798(6) 0.4723(4) 1.3252(3) 0.0244(8) Uani 1 1 d .
C4 C -2.2885(6) 0.0386(4) 1.4232(3) 0.0276(8) Uani 1 1 d .
C5 C -2.5213(6) 0.2687(3) 1.4716(3) 0.0199(7) Uani 1 1 d .
C6 C -2.1749(6) 0.2143(4) 1.5300(3) 0.0261(8) Uani 1 1 d .
C7 C -1.8720(5) 0.0578(3) 1.2302(3) 0.0178(7) Uani 1 1 d .
H7A H -1.7304 0.0185 1.2302 0.021 Uiso 1 1 calc R
H7B H -1.9530 -0.0029 1.2462 0.021 Uiso 1 1 calc R
C8 C -2.2773(6) 0.1089(3) 1.1662(3) 0.0177(7) Uani 1 1 d .
C9 C -1.8968(5) 0.1021(3) 1.1261(3) 0.0161(6) Uani 1 1 d .
C10 C -2.0945(5) 0.1266(3) 1.0952(3) 0.0173(7) Uani 1 1 d .
C11 C -1.7586(5) 0.1593(3) 0.9713(3) 0.0166(7) Uani 1 1 d .
C12 C -1.9534(5) 0.1840(3) 0.9403(3) 0.0169(7) Uani 1 1 d .
C13 C -1.9746(6) 0.2283(4) 0.8426(3) 0.0222(7) Uani 1 1 d .
C14 C -1.8075(6) 0.2464(4) 0.7782(3) 0.0248(8) Uani 1 1 d .
C15 C -1.6130(6) 0.2212(4) 0.8093(3) 0.0250(8) Uani 1 1 d .
C16 C -1.5880(6) 0.1784(4) 0.9035(3) 0.0219(7) Uani 1 1 d .
C17 C -1.5255(18) 0.4340(10) 1.0006(8) 0.048(2) Uiso 0.50 1 d PD
Cl Cl -1.5914(4) 0.5012(3) 1.1098(2) 0.1138(11) Uani 1 1 d D
H8A H -2.379(7) 0.107(4) 1.128(3) 0.013(10) Uiso 1 1 d .
H8B H -2.246(8) 0.039(5) 1.203(4) 0.028(12) Uiso 1 1 d .
H13 H -2.113(7) 0.249(4) 0.825(3) 0.015(10) Uiso 1 1 d .
H14 H -1.838(8) 0.276(5) 0.713(4) 0.032(13) Uiso 1 1 d .
H15 H -1.498(7) 0.231(4) 0.758(4) 0.019(11) Uiso 1 1 d .
H16 H -1.474(8) 0.161(5) 0.916(4) 0.024(12) Uiso 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'
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'
Cl Cl 0.1484 0.1585 '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
C2 Fe1 C3 89.08(18) . .
C2 Fe1 C1 95.53(18) . .
C3 Fe1 C1 99.00(18) . .
C2 Fe1 S1 87.71(13) . .
C3 Fe1 S1 151.24(14) . .
C1 Fe1 S1 109.76(13) . .
C2 Fe1 S2 163.95(13) . .
C3 Fe1 S2 87.25(13) . .
C1 Fe1 S2 100.47(13) . .
S1 Fe1 S2 88.02(4) . .
C2 Fe1 Fe2 109.16(13) . .
C3 Fe1 Fe2 98.52(13) . .
C1 Fe1 Fe2 149.80(12) . .
S1 Fe1 Fe2 56.03(3) . .
S2 Fe1 Fe2 56.11(3) . .
C6 Fe2 C4 99.4(2) . .
C6 Fe2 C5 89.84(17) . .
C4 Fe2 C5 99.63(18) . .
C6 Fe2 S1 88.57(13) . .
C4 Fe2 S1 102.49(13) . .
C5 Fe2 S1 157.79(12) . .
C6 Fe2 S2 161.90(14) . .
C4 Fe2 S2 98.66(15) . .
C5 Fe2 S2 86.63(12) . .
S1 Fe2 S2 88.05(4) . .
C6 Fe2 Fe1 107.86(15) . .
C4 Fe2 Fe1 143.83(13) . .
C5 Fe2 Fe1 103.66(12) . .
S1 Fe2 Fe1 56.10(3) . .
S2 Fe2 Fe1 56.09(3) . .
C7 S1 Fe2 113.57(13) . .
C7 S1 Fe1 115.56(12) . .
Fe2 S1 Fe1 67.88(3) . .
C8 S2 Fe1 115.64(12) . .
C8 S2 Fe2 113.76(13) . .
Fe1 S2 Fe2 67.80(3) . .
C9 N1 C11 117.5(3) . .
C10 N2 C12 117.2(3) . .
O1 C1 Fe1 178.0(4) . .
O2 C2 Fe1 176.8(4) . .
O3 C3 Fe1 178.3(4) . .
O4 C4 Fe2 177.0(5) . .
O5 C5 Fe2 179.2(3) . .
O6 C6 Fe2 178.0(4) . .
C9 C7 S1 114.0(2) . .
C9 C7 H7A 108.8 . .
S1 C7 H7A 108.8 . .
C9 C7 H7B 108.8 . .
S1 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C10 C8 S2 114.0(2) . .
C10 C8 H8A 107(3) . .
S2 C8 H8A 107(3) . .
C10 C8 H8B 111(3) . .
S2 C8 H8B 105(3) . .
H8A C8 H8B 113(4) . .
N1 C9 C10 122.4(3) . .
N1 C9 C7 117.6(3) . .
C10 C9 C7 120.0(3) . .
N2 C10 C9 121.6(3) . .
N2 C10 C8 117.7(3) . .
C9 C10 C8 120.7(3) . .
N1 C11 C16 120.1(3) . .
N1 C11 C12 120.4(3) . .
C16 C11 C12 119.5(3) . .
N2 C12 C13 119.5(3) . .
N2 C12 C11 120.9(3) . .
C13 C12 C11 119.6(3) . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 123(3) . .
C12 C13 H13 117(3) . .
C13 C14 C15 120.3(4) . .
C13 C14 H14 114(3) . .
C15 C14 H14 126(3) . .
C16 C15 C14 121.0(4) . .
C16 C15 H15 122(3) . .
C14 C15 H15 117(3) . .
C15 C16 C11 119.7(4) . .
C15 C16 H16 117(4) . .
C11 C16 H16 123(4) . .
C17 C17 Cl 68.4(7) 2_267 .
C17 C17 Cl 55.8(7) 2_267 2_267
Cl C17 Cl 124.3(7) . 2_267
C17 Cl C17 55.7(7) . 2_267
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 1.798(4) .
Fe1 C3 1.799(4) .
Fe1 C1 1.804(4) .
Fe1 S1 2.2587(11) .
Fe1 S2 2.2598(11) .
Fe1 Fe2 2.5211(9) .
Fe2 C6 1.797(4) .
Fe2 C4 1.798(4) .
Fe2 C5 1.804(4) .
Fe2 S1 2.2569(12) .
Fe2 S2 2.2604(12) .
S1 C7 1.846(4) .
S2 C8 1.846(4) .
N1 C9 1.296(5) .
N1 C11 1.377(4) .
N2 C10 1.316(5) .
N2 C12 1.372(5) .
O1 C1 1.145(5) .
O2 C2 1.138(5) .
O3 C3 1.129(5) .
O4 C4 1.129(5) .
O5 C5 1.133(5) .
O6 C6 1.138(5) .
C7 C9 1.494(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C10 1.493(5) .
C8 H8A 0.92(5) .
C8 H8B 0.93(6) .
C9 C10 1.436(5) .
C11 C16 1.414(5) .
C11 C12 1.418(5) .
C12 C13 1.411(5) .
C13 C14 1.369(6) .
C13 H13 0.98(5) .
C14 C15 1.417(6) .
C14 H14 0.97(6) .
C15 C16 1.365(6) .
C15 H15 0.98(5) .
C16 H16 0.80(5) .
C17 C17 1.59(2) 2_267
C17 Cl 1.597(11) .
C17 Cl 1.795(12) 2_267
Cl C17 1.795(12) 2_267
