#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:21:52 +0100 (mar 22 de mar de 2016) $
#$Revision: 179057 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301981.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_4301981
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_sum            'C42 H52 N2 O2 S2'
_chemical_formula_weight         680.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 98.288(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5412(8)
_cell_length_b                   6.3313(3)
_cell_length_c                   15.5369(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1902.17(14)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'966 images at 1.0 deg. setpwise rotation in omega and phi, 70 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24018
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2006/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0293
_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)+(0.0394P)²+0.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                6561
_reflns_number_total             6702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8023716_si_002_1.cif
_cod_data_source_block           H2(L-L)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2'
_cod_database_code               4301981
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
O1 O 0.62706(3) 0.73712(11) 0.76431(5) 0.01859(12) Uani 1 1 d . . .
H1 H 0.6274(7) 0.629(3) 0.7255(9) 0.022 Uiso 1 1 d . . .
C2 C 0.69163(4) 0.81751(13) 0.77578(5) 0.01377(13) Uani 1 1 d . . .
C3 C 0.70752(4) 0.99118(13) 0.83164(5) 0.01415(13) Uani 1 1 d . . .
C4 C 0.77460(4) 1.06967(13) 0.83933(5) 0.01505(14) Uani 1 1 d . . .
H4 H 0.7861 1.1856 0.8775 0.018 Uiso 1 1 calc R . .
C5 C 0.82658(4) 0.98953(13) 0.79458(5) 0.01314(13) Uani 1 1 d . . .
C6 C 0.80935(4) 0.81796(13) 0.74125(5) 0.01353(13) Uani 1 1 d . . .
H6 H 0.8433 0.7582 0.7104 0.016 Uiso 1 1 calc R . .
C7 C 0.74284(4) 0.72956(13) 0.73146(5) 0.01345(13) Uani 1 1 d . . .
C8 C 0.72800(4) 0.55570(12) 0.67147(5) 0.01435(14) Uani 1 1 d . . .
H8 H 0.7645 0.4999 0.6441 0.017 Uiso 1 1 calc R . .
N9 N 0.66746(4) 0.47332(11) 0.65361(5) 0.01516(13) Uani 1 1 d . . .
C10 C 0.65667(4) 0.30757(13) 0.59278(5) 0.01454(14) Uani 1 1 d . . .
C11 C 0.70305(5) 0.14202(14) 0.58983(6) 0.01766(15) Uani 1 1 d . . .
H11 H 0.7446 0.1377 0.6300 0.021 Uiso 1 1 calc R . .
C12 C 0.68878(5) -0.01673(14) 0.52837(6) 0.02034(16) Uani 1 1 d . . .
H12 H 0.7203 -0.1304 0.5267 0.024 Uiso 1 1 calc R . .
C13 C 0.62816(5) -0.00903(15) 0.46915(6) 0.02088(16) Uani 1 1 d . . .
H13 H 0.6189 -0.1164 0.4263 0.025 Uiso 1 1 calc R . .
C14 C 0.58111(5) 0.15427(16) 0.47216(6) 0.01933(16) Uani 1 1 d . . .
H14 H 0.5399 0.1588 0.4315 0.023 Uiso 1 1 calc R . .
C15 C 0.59468(4) 0.31067(14) 0.53482(5) 0.01561(14) Uani 1 1 d . . .
S16 S 0.537478(10) 0.51900(4) 0.552141(14) 0.01959(5) Uani 1 1 d . . .
C17 C 0.65245(4) 1.08923(15) 0.88025(6) 0.01780(15) Uani 1 1 d . . .
C18 C 0.62655(5) 0.92481(19) 0.94076(6) 0.02465(19) Uani 1 1 d . . .
H18A H 0.6652 0.8780 0.9838 0.037 Uiso 1 1 calc R . .
H18B H 0.6072 0.8034 0.9064 0.037 Uiso 1 1 calc R . .
H18C H 0.5907 0.9882 0.9706 0.037 Uiso 1 1 calc R . .
C19 C 0.59118(5) 1.16898(16) 0.81551(7) 0.02295(18) Uani 1 1 d . . .
H19A H 0.5567 1.2333 0.8474 0.034 Uiso 1 1 calc R . .
H19B H 0.5702 1.0502 0.7808 0.034 Uiso 1 1 calc R . .
H19C H 0.6075 1.2744 0.7770 0.034 Uiso 1 1 calc R . .
C20 C 0.68089(6) 1.2774(2) 0.93564(9) 0.0347(3) Uani 1 1 d . . .
H20A H 0.6978 1.3846 0.8983 0.052 Uiso 1 1 calc R . .
H20B H 0.7190 1.2305 0.9795 0.052 Uiso 1 1 calc R . .
H20C H 0.6441 1.3380 0.9647 0.052 Uiso 1 1 calc R . .
C21 C 0.89896(4) 1.08661(13) 0.80744(5) 0.01395(13) Uani 1 1 d . . .
C22 C 0.93627(4) 1.02645(19) 0.89786(5) 0.02063(15) Uani 1 1 d . . .
H22A H 0.9390 0.8723 0.9029 0.031 Uiso 1 1 calc R . .
H22B H 0.9106 1.0828 0.9425 0.031 Uiso 1 1 calc R . .
H22C H 0.9831 1.0859 0.9059 0.031 Uiso 1 1 calc R . .
C23 C 0.94196(4) 1.00887(18) 0.73906(6) 0.02030(15) Uani 1 1 d . . .
H23A H 0.9490 0.8561 0.7453 0.030 Uiso 1 1 calc R . .
H23B H 0.9869 1.0805 0.7472 0.030 Uiso 1 1 calc R . .
H23C H 0.9176 1.0402 0.6808 0.030 Uiso 1 1 calc R . .
C24 C 0.89484(5) 1.32798(15) 0.80042(7) 0.02190(17) Uani 1 1 d . . .
H24A H 0.9416 1.3874 0.8101 0.033 Uiso 1 1 calc R . .
H24B H 0.8682 1.3831 0.8443 0.033 Uiso 1 1 calc R . .
H24C H 0.8721 1.3677 0.7423 0.033 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'
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 C2 C3 119.69(7) . . ?
O1 C2 C7 120.22(7) . . ?
C3 C2 C7 120.08(7) . . ?
C4 C3 C2 116.96(7) . . ?
C4 C3 C17 122.21(7) . . ?
C2 C3 C17 120.82(7) . . ?
C3 C4 C5 124.60(7) . . ?
C6 C5 C4 116.78(7) . . ?
C6 C5 C21 122.46(7) . . ?
C4 C5 C21 120.74(7) . . ?
C5 C6 C7 121.45(7) . . ?
C6 C7 C2 120.10(7) . . ?
C6 C7 C8 118.08(7) . . ?
C2 C7 C8 121.73(7) . . ?
N9 C8 C7 122.76(7) . . ?
C8 N9 C10 119.43(7) . . ?
C11 C10 C15 119.77(8) . . ?
C11 C10 N9 123.27(7) . . ?
C15 C10 N9 116.93(7) . . ?
C12 C11 C10 120.10(8) . . ?
C11 C12 C13 119.82(8) . . ?
C14 C13 C12 120.55(8) . . ?
C15 C14 C13 119.64(8) . . ?
C14 C15 C10 120.07(8) . . ?
C14 C15 S16 125.18(7) . . ?
C10 C15 S16 114.71(6) . . ?
C15 S16 S16 106.14(3) . 2_656 ?
C20 C17 C3 111.68(7) . . ?
C20 C17 C19 107.40(9) . . ?
C3 C17 C19 110.33(7) . . ?
C20 C17 C18 108.01(9) . . ?
C3 C17 C18 110.11(7) . . ?
C19 C17 C18 109.23(7) . . ?
C23 C21 C5 111.76(7) . . ?
C23 C21 C24 107.46(8) . . ?
C5 C21 C24 110.69(7) . . ?
C23 C21 C22 108.68(7) . . ?
C5 C21 C22 109.18(7) . . ?
C24 C21 C22 109.00(8) . . ?
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
O1 C2 1.3484(10) . ?
C2 C3 1.4074(11) . ?
C2 C7 1.4087(11) . ?
C3 C4 1.3908(11) . ?
C3 C17 1.5324(11) . ?
C4 C5 1.4058(11) . ?
C5 C6 1.3782(11) . ?
C5 C21 1.5287(11) . ?
C6 C7 1.4031(11) . ?
C7 C8 1.4444(11) . ?
C8 N9 1.2861(10) . ?
N9 C10 1.4077(10) . ?
C10 C11 1.3908(12) . ?
C10 C15 1.4014(11) . ?
C11 C12 1.3867(12) . ?
C12 C13 1.3921(13) . ?
C13 C14 1.3889(14) . ?
C14 C15 1.3871(12) . ?
C15 S16 1.7744(9) . ?
S16 S16 2.0214(4) 2_656 ?
C17 C20 1.5269(14) . ?
C17 C19 1.5339(13) . ?
C17 C18 1.5364(14) . ?
C21 C23 1.5279(12) . ?
C21 C24 1.5334(13) . ?
C21 C22 1.5345(11) . ?
