#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314397.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_4314397
loop_
_publ_author_name
'Wai-Lun Man'
'William W. Y. Lam'
'Hoi-Ki Kwong'
'Shie-Ming Peng'
'Wing-Tak Wong'
'Tai-Chu Lau'
_publ_contact_author_address
;
Department of Biology and Chemistry
City University of Hong Kong
Tat Chee Road,
Kowloon Tong, 
Hong Kong.
;
_publ_contact_author_email       BHTCLAU@cityu.edu.hk
_publ_contact_author_fax         (852)27887406
_publ_contact_author_name        'Prof. T.C. Lau'
_publ_contact_author_phone       (852)27887811
_publ_section_title
;
 Reaction of a (Salen)ruthenium(VI) Nitrido Complex with Thiols. C-H Bond
 Activation by (Salen)ruthenium(IV) Sulfilamido Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              73
_journal_page_last               81
_journal_paper_doi               10.1021/ic901374f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H29 F6 N5 O2 P Ru'
_chemical_formula_weight         665.56
_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                92.783(1)
_cell_angle_beta                 90.788(1)
_cell_angle_gamma                104.8580(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2410(6)
_cell_length_b                   10.2840(6)
_cell_length_c                   13.1374(7)
_cell_measurement_reflns_used    6032
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.50
_cell_volume                     1335.28(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0373
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.8692
_exptl_absorpt_correction_T_min  0.8574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            deep-blue
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.8798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                5758
_reflns_number_total             6111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901374f_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4314397
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
Ru Ru 0.90232(3) 0.81304(3) 0.618733(19) 0.03005(11) Uani 1 1 d . . .
O1 O 1.0993(3) 0.8590(3) 0.5849(2) 0.0426(6) Uani 1 1 d . . .
O2 O 0.8484(3) 0.8088(3) 0.47083(19) 0.0435(6) Uani 1 1 d . . .
N1 N 0.9415(3) 0.8210(3) 0.7667(2) 0.0402(7) Uani 1 1 d . . .
N2 N 0.7122(3) 0.7650(3) 0.6623(2) 0.0404(7) Uani 1 1 d . . .
N3 N 0.9166(4) 1.0190(4) 0.6251(3) 0.0467(8) Uani 1 1 d . . .
H3A H 0.894(6) 1.049(6) 0.676(4) 0.070 Uiso 1 1 d . . .
H3B H 0.855(6) 1.018(6) 0.589(4) 0.070 Uiso 1 1 d . . .
H3C H 1.001(6) 1.065(6) 0.625(4) 0.070 Uiso 1 1 d . . .
N4 N 0.8917(3) 0.6092(3) 0.6070(3) 0.0423(7) Uani 1 1 d . . .
C1 C 1.1991(4) 0.9043(4) 0.6520(3) 0.0396(8) Uani 1 1 d . . .
C2 C 1.3309(4) 0.9436(4) 0.6149(3) 0.0477(9) Uani 1 1 d . . .
H2A H 1.3437 0.9365 0.5451 0.057 Uiso 1 1 calc R . .
C3 C 1.4407(4) 0.9921(5) 0.6793(4) 0.0576(11) Uani 1 1 d . . .
H3D H 1.5266 1.0184 0.6527 0.069 Uiso 1 1 calc R . .
C4 C 1.4252(5) 1.0024(5) 0.7844(4) 0.0626(12) Uani 1 1 d . . .
H4A H 1.4999 1.0367 0.8277 0.075 Uiso 1 1 calc R . .
C5 C 1.3006(5) 0.9621(5) 0.8225(4) 0.0558(11) Uani 1 1 d . . .
H5A H 1.2913 0.9672 0.8928 0.067 Uiso 1 1 calc R . .
C6 C 1.1836(4) 0.9123(4) 0.7596(3) 0.0420(8) Uani 1 1 d . . .
C7 C 1.0594(4) 0.8673(4) 0.8108(3) 0.0451(9) Uani 1 1 d . . .
H7A H 1.0634 0.8716 0.8817 0.054 Uiso 1 1 calc R . .
C8 C 0.8203(4) 0.7584(6) 0.8246(3) 0.0564(11) Uani 1 1 d . . .
H8A H 0.8072 0.6609 0.8136 0.068 Uiso 1 1 calc R . .
C9 C 0.8270(5) 0.7853(6) 0.9378(3) 0.0604(12) Uani 1 1 d . . .
H9A H 0.8486 0.8817 0.9534 0.073 Uiso 1 1 calc R . .
H9B H 0.8984 0.7512 0.9670 0.073 Uiso 1 1 calc R . .
C10 C 0.6949(6) 0.7192(8) 0.9848(4) 0.088(2) Uani 1 1 d . . .
H10A H 0.6855 0.6229 0.9836 0.105 Uiso 1 1 calc R . .
H10B H 0.6981 0.7515 1.0556 0.105 Uiso 1 1 calc R . .
C11 C 0.5763(6) 0.7425(8) 0.9355(4) 0.091(2) Uani 1 1 d . . .
H11A H 0.5752 0.8357 0.9495 0.109 Uiso 1 1 calc R . .
H11B H 0.4963 0.6862 0.9648 0.109 Uiso 1 1 calc R . .
C12 C 0.5694(5) 0.7130(5) 0.8199(3) 0.0561(11) Uani 1 1 d . . .
H12A H 0.5553 0.6171 0.8047 0.067 Uiso 1 1 calc R . .
H12B H 0.4941 0.7406 0.7902 0.067 Uiso 1 1 calc R . .
C13 C 0.7005(5) 0.7893(5) 0.7745(3) 0.0536(10) Uani 1 1 d . . .
H13A H 0.7084 0.8857 0.7875 0.064 Uiso 1 1 calc R . .
C14 C 0.6078(4) 0.7208(4) 0.6019(3) 0.0440(9) Uani 1 1 d . . .
H14A H 0.5238 0.6953 0.6317 0.053 Uiso 1 1 calc R . .
C15 C 0.6106(4) 0.7078(4) 0.4932(3) 0.0405(8) Uani 1 1 d . . .
C16 C 0.4845(5) 0.6512(5) 0.4419(3) 0.0539(10) Uani 1 1 d . . .
H16A H 0.4077 0.6230 0.4802 0.065 Uiso 1 1 calc R . .
C17 C 0.4723(5) 0.6368(5) 0.3384(4) 0.0590(12) Uani 1 1 d . . .
H17A H 0.3884 0.5992 0.3066 0.071 Uiso 1 1 calc R . .
C18 C 0.5864(5) 0.6788(5) 0.2810(3) 0.0531(10) Uani 1 1 d . . .
H18A H 0.5784 0.6691 0.2102 0.064 Uiso 1 1 calc R . .
C19 C 0.7101(4) 0.7341(4) 0.3262(3) 0.0450(9) Uani 1 1 d . . .
H19A H 0.7850 0.7613 0.2858 0.054 Uiso 1 1 calc R . .
C20 C 0.7263(4) 0.7508(4) 0.4332(3) 0.0375(8) Uani 1 1 d . . .
C21 C 0.8873(5) 0.5018(4) 0.5973(3) 0.0469(9) Uani 1 1 d . . .
C22 C 0.8832(6) 0.3593(4) 0.5849(4) 0.0626(13) Uani 1 1 d . . .
H22A H 0.9691 0.3463 0.6051 0.094 Uiso 1 1 calc R . .
H22B H 0.8635 0.3292 0.5147 0.094 Uiso 1 1 calc R . .
H22C H 0.8141 0.3087 0.6266 0.094 Uiso 1 1 calc R . .
P1 P 0.82922(14) 0.24842(15) 0.87248(9) 0.0619(3) Uani 1 1 d . . .
F1 F 0.7505(3) 0.1639(4) 0.7751(2) 0.0819(10) Uani 1 1 d . . .
F2 F 0.9122(5) 0.3303(5) 0.9669(3) 0.1124(14) Uani 1 1 d . . .
F3 F 0.9635(4) 0.2409(6) 0.8216(4) 0.134(2) Uani 1 1 d . . .
F4 F 0.8366(6) 0.3821(4) 0.8187(4) 0.1343(19) Uani 1 1 d . . .
F5 F 0.6961(5) 0.2577(8) 0.9196(4) 0.194(3) Uani 1 1 d . . .
F6 F 0.8242(9) 0.1178(5) 0.9244(4) 0.200(4) Uani 1 1 d . . .
N5 N 0.7653(7) 0.4170(6) 1.3556(5) 0.0930(16) Uani 1 1 d . . .
C23 C 0.7856(6) 0.4276(5) 1.2735(5) 0.0665(13) Uani 1 1 d . . .
C24 C 0.8094(8) 0.4451(8) 1.1673(5) 0.096(2) Uani 1 1 d . . .
H24A H 0.9034 0.4546 1.1547 0.144 Uiso 1 1 calc R . .
H24B H 0.7846 0.5245 1.1477 0.144 Uiso 1 1 calc R . .
H24C H 0.7560 0.3681 1.1282 0.144 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 Ru N2 83.01(13) . . ?
N1 Ru O2 175.35(11) . . ?
N2 Ru O2 92.88(12) . . ?
N1 Ru O1 92.91(12) . . ?
N2 Ru O1 175.79(11) . . ?
O2 Ru O1 91.24(11) . . ?
N1 Ru N4 91.35(13) . . ?
N2 Ru N4 87.90(13) . . ?
O2 Ru N4 90.67(13) . . ?
O1 Ru N4 91.16(12) . . ?
N1 Ru N3 90.42(15) . . ?
N2 Ru N3 93.65(15) . . ?
O2 Ru N3 87.67(14) . . ?
O1 Ru N3 87.41(14) . . ?
N4 Ru N3 177.78(13) . . ?
C1 O1 Ru 124.4(2) . . ?
C20 O2 Ru 124.1(2) . . ?
C7 N1 C8 121.9(3) . . ?
C7 N1 Ru 125.7(3) . . ?
C8 N1 Ru 112.2(2) . . ?
C14 N2 C13 122.5(3) . . ?
C14 N2 Ru 125.0(3) . . ?
C13 N2 Ru 112.5(3) . . ?
C21 N4 Ru 177.5(3) . . ?
O1 C1 C2 117.5(4) . . ?
O1 C1 C6 124.7(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 121.4(4) . . ?
C2 C3 C4 120.7(4) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 C6 122.4(4) . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C7 116.1(4) . . ?
C1 C6 C7 125.4(4) . . ?
N1 C7 C6 125.4(4) . . ?
N1 C8 C9 117.6(4) . . ?
N1 C8 C13 108.0(4) . . ?
C9 C8 C13 113.2(4) . . ?
C8 C9 C10 111.2(4) . . ?
C11 C10 C9 115.1(5) . . ?
C10 C11 C12 113.6(5) . . ?
C13 C12 C11 109.3(4) . . ?
N2 C13 C8 106.8(3) . . ?
N2 C13 C12 115.7(4) . . ?
C8 C13 C12 111.5(4) . . ?
N2 C14 C15 125.5(4) . . ?
C20 C15 C16 117.9(4) . . ?
C20 C15 C14 125.9(4) . . ?
C16 C15 C14 116.2(4) . . ?
C17 C16 C15 122.2(4) . . ?
C16 C17 C18 119.1(4) . . ?
C19 C18 C17 121.3(4) . . ?
C18 C19 C20 121.1(4) . . ?
O2 C20 C19 117.4(3) . . ?
O2 C20 C15 124.2(3) . . ?
C19 C20 C15 118.4(4) . . ?
N4 C21 C22 179.3(5) . . ?
F6 P1 F5 91.3(5) . . ?
F6 P1 F3 90.1(4) . . ?
F5 P1 F3 178.3(4) . . ?
F6 P1 F4 179.1(4) . . ?
F5 P1 F4 89.6(4) . . ?
F3 P1 F4 89.0(3) . . ?
F6 P1 F2 89.5(3) . . ?
F5 P1 F2 91.2(3) . . ?
F3 P1 F2 89.8(2) . . ?
F4 P1 F2 90.4(3) . . ?
F6 P1 F1 90.0(3) . . ?
F5 P1 F1 91.1(2) . . ?
F3 P1 F1 87.9(2) . . ?
F4 P1 F1 90.0(2) . . ?
F2 P1 F1 177.7(2) . . ?
N5 C23 C24 177.9(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
Ru N1 1.973(3) . ?
Ru N2 1.982(3) . ?
Ru O2 2.008(3) . ?
Ru O1 2.011(3) . ?
Ru N4 2.069(3) . ?
Ru N3 2.083(4) . ?
O1 C1 1.316(5) . ?
O2 C20 1.318(5) . ?
N1 C7 1.296(5) . ?
N1 C8 1.482(5) . ?
N2 C14 1.293(5) . ?
N2 C13 1.495(5) . ?
N4 C21 1.094(5) . ?
C1 C2 1.407(5) . ?
C1 C6 1.425(5) . ?
C2 C3 1.369(6) . ?
C3 C4 1.394(7) . ?
C4 C5 1.348(7) . ?
C5 C6 1.414(6) . ?
C6 C7 1.428(6) . ?
C8 C9 1.496(6) . ?
C8 C13 1.496(6) . ?
C9 C10 1.504(7) . ?
C10 C11 1.448(8) . ?
C11 C12 1.531(7) . ?
C12 C13 1.517(6) . ?
C14 C15 1.429(5) . ?
C15 C20 1.418(5) . ?
C15 C16 1.419(6) . ?
C16 C17 1.361(6) . ?
C17 C18 1.385(7) . ?
C18 C19 1.363(6) . ?
C19 C20 1.410(5) . ?
C21 C22 1.456(6) . ?
P1 F6 1.525(5) . ?
P1 F5 1.528(5) . ?
P1 F3 1.556(4) . ?
P1 F4 1.561(4) . ?
P1 F2 1.572(4) . ?
P1 F1 1.596(3) . ?
N5 C23 1.107(7) . ?
C23 C24 1.432(9) . ?
