#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:21:52 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301983.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_4301983
loop_
_publ_author_name
'Nabarun Roy'
'Stephen Sproules'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
Trivalent Iron and Ruthenium Complexes with a Redox Noninnocent
(2-Mercaptophenylimino)-methyl-4,6-di-tert-butylphenolate(2-) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3783
_journal_page_last               3791
_journal_paper_doi               10.1021/ic8023716
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '(C46 H56 Cl2 N4 O2 Ru2 S2), 4 (C2 H3 N)'
_chemical_formula_sum            'C54 H68 Cl2 N8 O2 Ru2 S2'
_chemical_formula_weight         1198.32
_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                98.765(3)
_cell_angle_beta                 91.933(3)
_cell_angle_gamma                97.159(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6523(3)
_cell_length_b                   10.2887(3)
_cell_length_c                   14.3769(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1398.06(8)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS 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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1094 images at 1.0 deg. stepwise rotation in omega and phi, 60 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 60 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45848
_diffrn_reflns_theta_full        33.50
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.8521
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         10838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0191
_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)+(0.0115P)²+0.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                10461
_reflns_number_total             10838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8023716_si_002_3.cif
_cod_data_source_block           2
_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 'Gaussian' changed to
'gaussian' 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               4301983
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
Ru1 Ru 0.092175(6) 0.085341(6) -0.043890(4) 0.00833(2) Uani 1 1 d . . .
O1 O 0.13746(7) 0.11112(6) -0.17768(4) 0.01243(11) Uani 1 1 d . . .
C2 C 0.18955(8) 0.02453(8) -0.23858(6) 0.01039(13) Uani 1 1 d . . .
C3 C 0.19186(9) 0.04577(8) -0.33500(6) 0.01156(13) Uani 1 1 d . . .
C4 C 0.24383(9) -0.04728(9) -0.40050(6) 0.01359(14) Uani 1 1 d . . .
H4 H 0.2419 -0.0340 -0.4645 0.016 Uiso 1 1 calc R . .
C5 C 0.29940(9) -0.16048(9) -0.37823(6) 0.01299(14) Uani 1 1 d . . .
C6 C 0.30160(9) -0.17639(9) -0.28477(6) 0.01285(14) Uani 1 1 d . . .
H6 H 0.3406 -0.2499 -0.2670 0.015 Uiso 1 1 calc R . .
C7 C 0.24805(8) -0.08744(8) -0.21418(6) 0.01095(13) Uani 1 1 d . . .
C8 C 0.27703(8) -0.10741(8) -0.11889(6) 0.01126(13) Uani 1 1 d . . .
H8 H 0.3333 -0.1749 -0.1112 0.014 Uiso 1 1 calc R . .
N9 N 0.23481(7) -0.04342(7) -0.04192(5) 0.00992(11) Uani 1 1 d . . .
C10 C 0.29457(8) -0.05638(8) 0.04820(6) 0.01045(13) Uani 1 1 d . . .
C11 C 0.41373(9) -0.11776(9) 0.06075(6) 0.01270(14) Uani 1 1 d . . .
H11 H 0.4604 -0.1535 0.0075 0.015 Uiso 1 1 calc R . .
C12 C 0.46404(9) -0.12658(9) 0.15148(7) 0.01508(15) Uani 1 1 d . . .
H12 H 0.5434 -0.1707 0.1594 0.018 Uiso 1 1 calc R . .
C13 C 0.39958(10) -0.07161(10) 0.23035(7) 0.01714(16) Uani 1 1 d . . .
H13 H 0.4349 -0.0777 0.2918 0.021 Uiso 1 1 calc R . .
C14 C 0.28274(9) -0.00746(10) 0.21863(6) 0.01490(15) Uani 1 1 d . . .
H14 H 0.2388 0.0313 0.2722 0.018 Uiso 1 1 calc R . .
C15 C 0.23058(8) -0.00036(8) 0.12826(6) 0.01124(13) Uani 1 1 d . . .
S16 S 0.08078(2) 0.08036(2) 0.112918(14) 0.01042(4) Uani 1 1 d . . .
C17 C 0.14426(9) 0.17281(9) -0.36251(6) 0.01386(14) Uani 1 1 d . . .
C18 C -0.00926(10) 0.18280(10) -0.33960(7) 0.01909(17) Uani 1 1 d . . .
H18A H -0.0365 0.2648 -0.3572 0.029 Uiso 1 1 calc R . .
H18B H -0.0194 0.1836 -0.2719 0.029 Uiso 1 1 calc R . .
H18C H -0.0695 0.1064 -0.3751 0.029 Uiso 1 1 calc R . .
C19 C 0.23923(11) 0.29409(10) -0.30820(7) 0.01953(17) Uani 1 1 d . . .
H19A H 0.3366 0.2880 -0.3235 0.029 Uiso 1 1 calc R . .
H19B H 0.2305 0.2959 -0.2403 0.029 Uiso 1 1 calc R . .
H19C H 0.2110 0.3754 -0.3262 0.029 Uiso 1 1 calc R . .
C20 C 0.15565(12) 0.17833(11) -0.46828(7) 0.02138(18) Uani 1 1 d . . .
H20A H 0.0938 0.1039 -0.5048 0.032 Uiso 1 1 calc R . .
H20B H 0.2524 0.1725 -0.4853 0.032 Uiso 1 1 calc R . .
H20C H 0.1280 0.2621 -0.4822 0.032 Uiso 1 1 calc R . .
C21 C 0.35466(10) -0.26094(9) -0.45348(6) 0.01609(15) Uani 1 1 d . . .
C22 C 0.38826(12) -0.20299(11) -0.54355(7) 0.02205(19) Uani 1 1 d . . .
H22A H 0.4281 -0.2684 -0.5881 0.033 Uiso 1 1 calc R . .
H22B H 0.4559 -0.1225 -0.5279 0.033 Uiso 1 1 calc R . .
H22C H 0.3023 -0.1810 -0.5722 0.033 Uiso 1 1 calc R . .
C23 C 0.24311(14) -0.38293(11) -0.47965(9) 0.0296(2) Uani 1 1 d . . .
H23A H 0.1562 -0.3549 -0.5021 0.044 Uiso 1 1 calc R . .
H23B H 0.2257 -0.4258 -0.4240 0.044 Uiso 1 1 calc R . .
H23C H 0.2764 -0.4457 -0.5295 0.044 Uiso 1 1 calc R . .
C24 C 0.48920(14) -0.30547(15) -0.41601(8) 0.0322(3) Uani 1 1 d . . .
H24A H 0.4679 -0.3541 -0.3636 0.048 Uiso 1 1 calc R . .
H24B H 0.5579 -0.2274 -0.3940 0.048 Uiso 1 1 calc R . .
H24C H 0.5276 -0.3632 -0.4666 0.048 Uiso 1 1 calc R . .
Cl31 Cl 0.28412(2) 0.26155(2) 0.000627(15) 0.01397(4) Uani 1 1 d . . .
N41 N -0.03140(7) 0.23307(7) -0.04699(5) 0.01223(12) Uani 1 1 d . . .
C42 C -0.09289(9) 0.32018(9) -0.05164(7) 0.01491(15) Uani 1 1 d . . .
C43 C -0.17507(11) 0.42851(11) -0.05619(9) 0.0255(2) Uani 1 1 d . . .
H43A H -0.2711 0.3924 -0.0788 0.038 Uiso 1 1 calc R . .
H43B H -0.1337 0.4854 -0.0995 0.038 Uiso 1 1 calc R . .
H43C H -0.1757 0.4808 0.0067 0.038 Uiso 1 1 calc R . .
N51 N 0.08907(13) -0.41626(12) -0.17867(9) 0.0363(2) Uani 1 1 d . . .
C52 C 0.02352(13) -0.38484(12) -0.23696(9) 0.0283(2) Uani 1 1 d . . .
C53 C -0.05842(14) -0.34294(15) -0.31165(9) 0.0359(3) Uani 1 1 d . . .
H53A H -0.0178 -0.2544 -0.3218 0.054 Uiso 1 1 calc R . .
H53B H -0.1550 -0.3403 -0.2932 0.054 Uiso 1 1 calc R . .
H53C H -0.0575 -0.4059 -0.3700 0.054 Uiso 1 1 calc R . .
N61 N 0.62702(15) 0.48612(15) -0.26050(9) 0.0442(3) Uani 1 1 d . . .
C62 C 0.54513(13) 0.50123(12) -0.20570(9) 0.0287(2) Uani 1 1 d . . .
C63 C 0.44134(13) 0.52059(12) -0.13531(9) 0.0286(2) Uani 1 1 d . . .
H63A H 0.4192 0.4389 -0.1084 0.043 Uiso 1 1 calc R . .
H63B H 0.3562 0.5426 -0.1650 0.043 Uiso 1 1 calc R . .
H63C H 0.4788 0.5933 -0.0851 0.043 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
N9 Ru1 O1 91.08(3) . . ?
N9 Ru1 N41 172.89(3) . . ?
O1 Ru1 N41 85.95(3) . . ?
N9 Ru1 S16 85.99(2) . . ?
O1 Ru1 S16 169.27(2) . . ?
N41 Ru1 S16 95.75(2) . . ?
N9 Ru1 S16 92.40(2) . 2 ?
O1 Ru1 S16 86.08(2) . 2 ?
N41 Ru1 S16 93.84(2) . 2 ?
S16 Ru1 S16 104.344(7) . 2 ?
N9 Ru1 Cl31 87.06(2) . . ?
O1 Ru1 Cl31 83.99(2) . . ?
N41 Ru1 Cl31 86.21(2) . . ?
S16 Ru1 Cl31 85.546(8) . . ?
S16 Ru1 Cl31 170.041(8) 2 . ?
N9 Ru1 Ru1 88.74(2) . 2 ?
O1 Ru1 Ru1 137.500(19) . 2 ?
N41 Ru1 Ru1 97.81(2) . 2 ?
S16 Ru1 Ru1 52.855(6) . 2 ?
S16 Ru1 Ru1 51.490(6) 2 2 ?
Cl31 Ru1 Ru1 138.386(7) . 2 ?
C2 O1 Ru1 124.73(5) . . ?
O1 C2 C7 123.84(7) . . ?
O1 C2 C3 118.03(7) . . ?
C7 C2 C3 118.10(7) . . ?
C4 C3 C2 118.41(8) . . ?
C4 C3 C17 121.68(7) . . ?
C2 C3 C17 119.84(7) . . ?
C3 C4 C5 124.36(8) . . ?
C6 C5 C4 116.43(8) . . ?
C6 C5 C21 121.27(8) . . ?
C4 C5 C21 122.31(8) . . ?
C5 C6 C7 122.58(8) . . ?
C6 C7 C2 120.04(7) . . ?
C6 C7 C8 115.20(7) . . ?
C2 C7 C8 124.08(7) . . ?
N9 C8 C7 127.37(7) . . ?
C8 N9 C10 120.43(7) . . ?
C8 N9 Ru1 122.30(6) . . ?
C10 N9 Ru1 117.18(5) . . ?
C11 C10 C15 118.71(7) . . ?
C11 C10 N9 124.03(7) . . ?
C15 C10 N9 117.24(7) . . ?
C12 C11 C10 120.02(8) . . ?
C13 C12 C11 120.88(8) . . ?
C12 C13 C14 119.52(8) . . ?
C15 C14 C13 119.86(8) . . ?
C14 C15 C10 120.97(8) . . ?
C14 C15 S16 120.03(6) . . ?
C10 C15 S16 119.00(6) . . ?
C15 S16 Ru1 97.93(3) . . ?
C15 S16 Ru1 105.38(3) . 2 ?
Ru1 S16 Ru1 75.655(7) . 2 ?
C20 C17 C3 112.21(7) . . ?
C20 C17 C18 107.31(8) . . ?
C3 C17 C18 111.19(7) . . ?
C20 C17 C19 107.50(8) . . ?
C3 C17 C19 108.86(7) . . ?
C18 C17 C19 109.68(8) . . ?
C22 C21 C5 112.18(8) . . ?
C22 C21 C24 107.68(9) . . ?
C5 C21 C24 110.53(8) . . ?
C22 C21 C23 108.17(9) . . ?
C5 C21 C23 109.17(8) . . ?
C24 C21 C23 109.03(10) . . ?
C42 N41 Ru1 175.19(7) . . ?
N41 C42 C43 178.05(10) . . ?
N51 C52 C53 179.06(14) . . ?
N61 C62 C63 179.64(14) . . ?
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
Ru1 N9 2.0284(7) . ?
Ru1 O1 2.0358(6) . ?
Ru1 N41 2.0503(7) . ?
Ru1 S16 2.2688(2) . ?
Ru1 S16 2.3112(2) 2 ?
Ru1 Cl31 2.4204(2) . ?
Ru1 Ru1 2.80909(16) 2 ?
O1 C2 1.3102(10) . ?
C2 C7 1.4287(11) . ?
C2 C3 1.4363(12) . ?
C3 C4 1.3898(12) . ?
C3 C17 1.5398(12) . ?
C4 C5 1.4158(12) . ?
C5 C6 1.3779(12) . ?
C5 C21 1.5359(12) . ?
C6 C7 1.4160(11) . ?
C7 C8 1.4392(12) . ?
C8 N9 1.3036(10) . ?
N9 C10 1.4320(11) . ?
C10 C11 1.3986(11) . ?
C10 C15 1.4046(11) . ?
C11 C12 1.3963(12) . ?
C12 C13 1.3901(13) . ?
C13 C14 1.3937(13) . ?
C14 C15 1.3932(12) . ?
C15 S16 1.7784(8) . ?
S16 Ru1 2.3112(2) 2 ?
C17 C20 1.5374(13) . ?
C17 C18 1.5413(13) . ?
C17 C19 1.5416(14) . ?
C21 C22 1.5338(14) . ?
C21 C24 1.5372(15) . ?
C21 C23 1.5389(16) . ?
N41 C42 1.1437(11) . ?
C42 C43 1.4543(13) . ?
N51 C52 1.1423(18) . ?
C52 C53 1.461(2) . ?
N61 C62 1.1424(19) . ?
C62 C63 1.4574(18) . ?
