#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:52:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179214 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/42/4314218.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_4314218
loop_
_publ_author_name
'Chui-Ying Lai'
'Wing-Leung Mak'
'Eddie Y. Y. Chan'
'Yiu-Keung Sau'
'Qian-Feng Zhang'
'Samuel M. F. Lo'
'Ian D. Williams'
'Wa-Hung Leung'
_publ_contact_author_address
;
       Department of Chemistry
       The Hong Kong University of Science and Technology
       Clear Water Bay, Kowloon
       Hong Kong
;
_publ_contact_author_email       chleung@ust.hk
_publ_contact_author_fax         '852 23581594'
_publ_contact_author_name        'Dr. Wa-Hung Leung'
_publ_contact_author_phone       '852 23587360'
_publ_section_title
;
 Ruthenium Complexes with Chiral Tetradentate Imino-Sulfoxide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5863
_journal_page_last               5870
_journal_paper_doi               10.1021/ic030075e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H24 Cl F6 N2 O4 P Ru S2'
_chemical_formula_weight         678.00
_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                114.2560(10)
_cell_angle_beta                 93.0420(10)
_cell_angle_gamma                99.7640(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0506(5)
_cell_length_b                   11.5196(7)
_cell_length_c                   12.7984(8)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.70
_cell_volume                     1187.69(12)
_computing_cell_refinement       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  '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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7052
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Cube
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Orange
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0282
_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)+(0.0332P)²+0.8113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                4542
_reflns_number_total             5071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030075e_4.cif
_cod_data_source_block           '[RuClH2ONCSOMe][PF6].H2O'
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 
;
_cod_database_code               4314218
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 0.96895(2) 0.223414(17) 0.239989(16) 0.01062(6) Uani 1 1 d . . .
Cl1 Cl 0.97420(7) 0.44887(5) 0.30278(5) 0.01538(12) Uani 1 1 d . . .
S2 S 0.76834(7) 0.19896(6) 0.33034(5) 0.01268(12) Uani 1 1 d . . .
S1 S 0.84426(7) 0.17824(6) 0.06685(5) 0.01310(12) Uani 1 1 d . . .
N1 N 1.1715(2) 0.25359(18) 0.17843(17) 0.0119(4) Uani 1 1 d . . .
N2 N 1.1139(2) 0.26878(18) 0.38889(17) 0.0126(4) Uani 1 1 d . . .
C1 C 1.2972(3) 0.2509(2) 0.2555(2) 0.0155(5) Uani 1 1 d . . .
H1A H 1.3954 0.2915 0.2419 0.019 Uiso 1 1 calc R . .
H1B H 1.2996 0.1601 0.2413 0.019 Uiso 1 1 calc R . .
C2 C 1.2679(3) 0.3273(2) 0.3784(2) 0.0159(5) Uani 1 1 d . . .
H2A H 1.3436 0.3224 0.4344 0.019 Uiso 1 1 calc R . .
H2B H 1.2749 0.4200 0.3946 0.019 Uiso 1 1 calc R . .
C10 C 0.6640(3) 0.2223(3) 0.0739(2) 0.0215(6) Uani 1 1 d . . .
H10A H 0.6162 0.2000 -0.0043 0.032 Uiso 1 1 calc R . .
H10B H 0.6773 0.3163 0.1210 0.032 Uiso 1 1 calc R . .
H10C H 0.5996 0.1750 0.1091 0.032 Uiso 1 1 calc R . .
C11 C 0.9427(3) 0.2736(2) 0.0009(2) 0.0137(5) Uani 1 1 d . . .
C12 C 0.8606(3) 0.2959(2) -0.0809(2) 0.0164(5) Uani 1 1 d . . .
H12A H 0.7536 0.2678 -0.0955 0.020 Uiso 1 1 calc R . .
C13 C 0.9336(3) 0.3590(2) -0.1419(2) 0.0182(5) Uani 1 1 d . . .
H13A H 0.8766 0.3751 -0.1971 0.022 Uiso 1 1 calc R . .
C14 C 1.0893(3) 0.3982(2) -0.1219(2) 0.0173(5) Uani 1 1 d . . .
H14A H 1.1397 0.4417 -0.1631 0.021 Uiso 1 1 calc R . .
C15 C 1.1714(3) 0.3739(2) -0.0419(2) 0.0161(5) Uani 1 1 d . . .
H15A H 1.2786 0.4004 -0.0293 0.019 Uiso 1 1 calc R . .
C16 C 1.1009(3) 0.3114(2) 0.0212(2) 0.0141(5) Uani 1 1 d . . .
C17 C 1.2054(3) 0.2924(2) 0.1012(2) 0.0141(5) Uani 1 1 d . . .
H17A H 1.3100 0.3110 0.0947 0.017 Uiso 1 1 calc R . .
C20 C 0.7265(3) 0.3481(2) 0.4289(2) 0.0177(5) Uani 1 1 d . . .
H20A H 0.6380 0.3295 0.4647 0.026 Uiso 1 1 calc R . .
H20B H 0.7051 0.3995 0.3872 0.026 Uiso 1 1 calc R . .
H20C H 0.8136 0.3975 0.4891 0.026 Uiso 1 1 calc R . .
C21 C 0.8153(3) 0.1394(2) 0.4346(2) 0.0134(5) Uani 1 1 d . . .
C22 C 0.7010(3) 0.0561(2) 0.4521(2) 0.0180(5) Uani 1 1 d . . .
H22A H 0.6067 0.0240 0.4032 0.022 Uiso 1 1 calc R . .
C23 C 0.7242(3) 0.0193(2) 0.5415(2) 0.0192(5) Uani 1 1 d . . .
H23A H 0.6464 -0.0392 0.5529 0.023 Uiso 1 1 calc R . .
C24 C 0.8600(3) 0.0676(2) 0.6136(2) 0.0182(5) Uani 1 1 d . . .
H24A H 0.8742 0.0458 0.6768 0.022 Uiso 1 1 calc R . .
C25 C 0.9758(3) 0.1481(2) 0.5935(2) 0.0172(5) Uani 1 1 d . . .
H25A H 1.0694 0.1803 0.6433 0.021 Uiso 1 1 calc R . .
C26 C 0.9585(3) 0.1831(2) 0.5024(2) 0.0139(5) Uani 1 1 d . . .
C27 C 1.0954(3) 0.2534(2) 0.4811(2) 0.0152(5) Uani 1 1 d . . .
H27A H 1.1783 0.2911 0.5416 0.018 Uiso 1 1 calc R . .
O1 O 0.98482(19) 0.02360(15) 0.18552(14) 0.0135(3) Uani 1 1 d . . .
H1AA H 1.0364 0.0010 0.1295 0.016 Uiso 1 1 d R . .
H1AB H 0.8970 -0.0253 0.1631 0.016 Uiso 1 1 d R . .
O3 O 0.61939(19) 0.11575(17) 0.26312(15) 0.0171(4) Uani 1 1 d . . .
O2 O 0.8199(2) 0.04060(16) -0.02193(15) 0.0177(4) Uani 1 1 d . . .
P1 P 0.50811(8) 0.64035(7) 0.27601(6) 0.01789(14) Uani 1 1 d . . .
F1 F 0.34709(18) 0.56235(16) 0.27897(15) 0.0302(4) Uani 1 1 d . . .
F2 F 0.5881(2) 0.5395(2) 0.3000(3) 0.0624(7) Uani 1 1 d . . .
F3 F 0.67182(18) 0.72047(16) 0.27409(14) 0.0280(4) Uani 1 1 d . . .
F4 F 0.4321(2) 0.7455(2) 0.2570(2) 0.0538(6) Uani 1 1 d . . .
F5 F 0.4937(3) 0.5566(3) 0.14201(18) 0.0736(9) Uani 1 1 d . . .
F6 F 0.5271(2) 0.72640(19) 0.41248(15) 0.0401(5) Uani 1 1 d . . .
O1W O 0.6995(2) 0.87913(18) 0.13895(17) 0.0253(4) Uani 1 1 d . . .
H1WA H 0.6546 0.9425 0.1642 0.030 Uiso 1 1 d R . .
H1WB H 0.6805 0.8344 0.1773 0.030 Uiso 1 1 d 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'
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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
N1 Ru1 N2 81.79(8) . . ?
N1 Ru1 O1 88.09(7) . . ?
N2 Ru1 O1 88.17(7) . . ?
N1 Ru1 S2 172.10(6) . . ?
N2 Ru1 S2 90.32(6) . . ?
O1 Ru1 S2 92.19(5) . . ?
N1 Ru1 S1 89.50(6) . . ?
N2 Ru1 S1 171.29(6) . . ?
O1 Ru1 S1 91.39(5) . . ?
S2 Ru1 S1 98.38(2) . . ?
N1 Ru1 Cl1 87.71(5) . . ?
N2 Ru1 Cl1 88.81(5) . . ?
O1 Ru1 Cl1 175.14(5) . . ?
S2 Ru1 Cl1 91.64(2) . . ?
S1 Ru1 Cl1 91.02(2) . . ?
O3 S2 C20 105.54(11) . . ?
O3 S2 C21 106.29(11) . . ?
C20 S2 C21 97.39(11) . . ?
O3 S2 Ru1 120.82(7) . . ?
C20 S2 Ru1 114.33(9) . . ?
C21 S2 Ru1 109.69(8) . . ?
O2 S1 C10 106.78(12) . . ?
O2 S1 C11 104.97(10) . . ?
C10 S1 C11 102.39(12) . . ?
O2 S1 Ru1 116.37(8) . . ?
C10 S1 Ru1 113.90(9) . . ?
C11 S1 Ru1 111.15(9) . . ?
C17 N1 C1 117.7(2) . . ?
C17 N1 Ru1 131.28(17) . . ?
C1 N1 Ru1 109.94(14) . . ?
C27 N2 C2 117.6(2) . . ?
C27 N2 Ru1 133.02(18) . . ?
C2 N2 Ru1 109.41(15) . . ?
N1 C1 C2 106.39(19) . . ?
N2 C2 C1 107.4(2) . . ?
C12 C11 C16 120.4(2) . . ?
C12 C11 S1 118.35(19) . . ?
C16 C11 S1 120.83(19) . . ?
C11 C12 C13 120.5(2) . . ?
C14 C13 C12 119.8(2) . . ?
C15 C14 C13 119.7(2) . . ?
C14 C15 C16 121.7(2) . . ?
C15 C16 C11 117.9(2) . . ?
C15 C16 C17 114.3(2) . . ?
C11 C16 C17 127.8(2) . . ?
N1 C17 C16 127.1(2) . . ?
C22 C21 C26 121.0(2) . . ?
C22 C21 S2 116.9(2) . . ?
C26 C21 S2 121.84(18) . . ?
C21 C22 C23 119.8(2) . . ?
C24 C23 C22 120.1(2) . . ?
C23 C24 C25 119.8(2) . . ?
C24 C25 C26 121.7(2) . . ?
C25 C26 C21 117.4(2) . . ?
C25 C26 C27 116.0(2) . . ?
C21 C26 C27 126.4(2) . . ?
N2 C27 C26 126.2(2) . . ?
F5 P1 F4 91.24(16) . . ?
F5 P1 F2 90.83(16) . . ?
F4 P1 F2 177.63(14) . . ?
F5 P1 F1 90.38(11) . . ?
F4 P1 F1 90.60(10) . . ?
F2 P1 F1 90.52(11) . . ?
F5 P1 F6 178.63(12) . . ?
F4 P1 F6 89.25(13) . . ?
F2 P1 F6 88.65(13) . . ?
F1 P1 F6 90.89(10) . . ?
F5 P1 F3 90.08(10) . . ?
F4 P1 F3 89.31(10) . . ?
F2 P1 F3 89.54(11) . . ?
F1 P1 F3 179.53(11) . . ?
F6 P1 F3 88.65(9) . . ?
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 N1 2.065(2) . ?
Ru1 N2 2.076(2) . ?
Ru1 O1 2.1469(16) . ?
Ru1 S2 2.2428(6) . ?
Ru1 S1 2.2456(6) . ?
Ru1 Cl1 2.3733(6) . ?
S2 O3 1.4957(18) . ?
S2 C20 1.783(2) . ?
S2 C21 1.795(2) . ?
S1 O2 1.4927(18) . ?
S1 C10 1.785(3) . ?
S1 C11 1.795(2) . ?
N1 C17 1.273(3) . ?
N1 C1 1.478(3) . ?
N2 C27 1.279(3) . ?
N2 C2 1.480(3) . ?
C1 C2 1.519(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.380(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.398(3) . ?
C16 C17 1.464(3) . ?
C21 C22 1.380(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.392(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.391(3) . ?
C26 C27 1.463(3) . ?
P1 F5 1.569(2) . ?
P1 F4 1.583(2) . ?
P1 F2 1.588(2) . ?
P1 F1 1.5881(16) . ?
P1 F6 1.5971(19) . ?
P1 F3 1.6145(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB F3 0.85 2.14 2.980(3) 170.4 .
O1W H1WA S2 0.85 2.81 3.4069(19) 129.0 1_565
O1W H1WA O3 0.85 1.97 2.777(3) 158.9 1_565
O1 H1AA O2 0.85 1.92 2.760(2) 170.8 2_755
O1 H1AB O1W 0.85 1.87 2.713(3) 170.8 1_545
