#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008985.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_7008985
loop_
_publ_author_name
'Leung, Wa-Hung'
'Zheng, Hegen'
'Chim, Joyce L. C.'
'Chan, Joe'
'Wong, Wing-Tak'
'Williams, Ian D.'
_publ_section_title
;
 Ruthenium complexes with N(SPR2)2− (R = Ph or
 Pri)
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              423
_journal_paper_doi               10.1039/a907753g
_journal_year                    2000
_chemical_formula_sum            'C24 H56 N2 O P4 Ru S5'
_chemical_formula_weight         773.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.920(4)
_cell_length_b                   15.486(4)
_cell_length_c                   18.123(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3789.0(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9032
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'Empirical via \Y scans'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       Block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.8
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         8635
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+2.2559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1079
_refine_ls_wR_factor_obs         0.0872
_reflns_number_observed          6259
_reflns_number_total             8682
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a907753g.txt
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+2.2559P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+2.2559P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7008985
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.49911(2) 0.50682(2) 0.252517(14) 0.03730(8) Uani 1 d . .
S10 S 0.52574(7) 0.63736(6) 0.26366(6) 0.0555(2) Uani 1 d . .
O10 O 0.4534(2) 0.7025(2) 0.2695(2) 0.0856(9) Uani 1 d . .
P1 P 0.74327(6) 0.39315(6) 0.30667(5) 0.0442(2) Uani 1 d . .
P2 P 0.64713(6) 0.41036(6) 0.43383(5) 0.0437(2) Uani 1 d . .
P3 P 0.32217(6) 0.50017(6) 0.06819(4) 0.0404(2) Uani 1 d . .
P4 P 0.24041(6) 0.44085(6) 0.18883(5) 0.0425(2) Uani 1 d . .
S1 S 0.67059(6) 0.49096(6) 0.24207(5) 0.0520(2) Uani 1 d . .
S2 S 0.50842(6) 0.44627(6) 0.37275(5) 0.0435(2) Uani 1 d . .
S3 S 0.46835(6) 0.47614(6) 0.12252(5) 0.0472(2) Uani 1 d . .
S4 S 0.32776(6) 0.52514(7) 0.26118(5) 0.0507(2) Uani 1 d . .
N1 N 0.7267(2) 0.3801(2) 0.38944(15) 0.0495(7) Uani 1 d . .
N2 N 0.2398(2) 0.4514(2) 0.10042(15) 0.0458(6) Uani 1 d . .
C10 C 0.8754(3) 0.4143(3) 0.3147(2) 0.0644(11) Uani 1 d . .
H10A H 0.8861(3) 0.4137(3) 0.2643(2) 0.077 Uiso 1 d R .
C11 C 0.9073(3) 0.5018(3) 0.3503(3) 0.093(2) Uani 1 d . .
H11A H 0.9765(3) 0.5109(3) 0.3537(3) 0.140 Uiso 1 d R .
H11B H 0.8693(3) 0.5458(3) 0.3189(3) 0.140 Uiso 1 d R .
H11C H 0.8955(3) 0.5043(3) 0.4003(3) 0.140 Uiso 1 d R .
C12 C 0.9397(3) 0.3423(3) 0.3603(3) 0.089(2) Uani 1 d . .
H12A H 1.0086(3) 0.3532(3) 0.3642(3) 0.134 Uiso 1 d R .
H12B H 0.9279(3) 0.3401(3) 0.4103(3) 0.134 Uiso 1 d R .
H12C H 0.9214(3) 0.2881(3) 0.3351(3) 0.134 Uiso 1 d R .
C13 C 0.7170(3) 0.2909(3) 0.2548(2) 0.0658(11) Uani 1 d . .
H13A H 0.7509(3) 0.2460(3) 0.2877(2) 0.079 Uiso 1 d R .
C14 C 0.7525(4) 0.2898(4) 0.1802(3) 0.098(2) Uani 1 d . .
H14A H 0.7378(4) 0.2349(4) 0.1555(3) 0.148 Uiso 1 d R .
H14B H 0.7195(4) 0.3347(4) 0.1469(3) 0.148 Uiso 1 d R .
H14C H 0.8227(4) 0.2995(4) 0.1921(3) 0.148 Uiso 1 d R .
C15 C 0.6074(4) 0.2693(3) 0.2380(3) 0.0874(15) Uani 1 d . .
H15A H 0.5949(4) 0.2150(3) 0.2118(3) 0.131 Uiso 1 d R .
H15B H 0.5852(4) 0.2666(3) 0.2841(3) 0.131 Uiso 1 d R .
H15C H 0.5725(4) 0.3143(3) 0.2060(3) 0.131 Uiso 1 d R .
C20 C 0.6964(3) 0.4969(3) 0.5009(2) 0.0590(10) Uani 1 d . .
H20A H 0.6487(3) 0.5081(3) 0.5301(2) 0.071 Uiso 1 d R .
C21 C 0.7925(3) 0.4694(4) 0.5563(3) 0.0872(15) Uani 1 d . .
H21A H 0.8165(3) 0.5159(4) 0.5909(3) 0.131 Uiso 1 d R .
H21B H 0.7814(3) 0.4194(4) 0.5844(3) 0.131 Uiso 1 d R .
H21C H 0.8408(3) 0.4561(4) 0.5281(3) 0.131 Uiso 1 d R .
C22 C 0.7088(3) 0.5796(3) 0.4587(3) 0.0714(12) Uani 1 d . .
H22A H 0.7339(3) 0.6243(3) 0.4949(3) 0.107 Uiso 1 d R .
H22B H 0.7548(3) 0.5693(3) 0.4279(3) 0.107 Uiso 1 d R .
H22C H 0.6462(3) 0.5971(3) 0.4268(3) 0.107 Uiso 1 d R .
C23 C 0.6232(3) 0.3184(2) 0.4921(2) 0.0559(9) Uani 1 d . .
H23A H 0.6859(3) 0.3007(2) 0.5237(2) 0.067 Uiso 1 d R .
C24 C 0.5806(4) 0.2424(3) 0.4425(3) 0.0804(13) Uani 1 d . .
H24A H 0.5694(4) 0.1954(3) 0.4740(3) 0.121 Uiso 1 d R .
H24B H 0.5190(4) 0.2591(3) 0.4087(3) 0.121 Uiso 1 d R .
H24C H 0.6263(4) 0.2246(3) 0.4134(3) 0.121 Uiso 1 d R .
C25 C 0.5580(4) 0.3430(3) 0.5451(3) 0.0838(15) Uani 1 d . .
H25A H 0.5475(4) 0.2939(3) 0.5746(3) 0.126 Uiso 1 d R .
H25B H 0.5895(4) 0.3882(3) 0.5786(3) 0.126 Uiso 1 d R .
H25C H 0.4955(4) 0.3631(3) 0.5150(3) 0.126 Uiso 1 d R .
C30 C 0.3115(3) 0.4614(3) -0.0289(2) 0.0536(9) Uani 1 d . .
H30A H 0.3556(3) 0.4948(3) -0.0509(2) 0.064 Uiso 1 d R .
C31 C 0.2075(3) 0.4730(3) -0.0791(2) 0.0674(11) Uani 1 d . .
H31A H 0.2050(3) 0.4522(3) -0.1294(2) 0.101 Uiso 1 d R .
H31B H 0.1624(3) 0.4404(3) -0.0576(2) 0.101 Uiso 1 d R .
H31C H 0.1890(3) 0.5329(3) -0.0816(2) 0.101 Uiso 1 d R .
C32 C 0.3439(3) 0.3674(3) -0.0285(3) 0.0819(14) Uani 1 d . .
H32A H 0.3390(3) 0.3471(3) -0.0793(3) 0.123 Uiso 1 d R .
H32B H 0.4111(3) 0.3622(3) 0.0007(3) 0.123 Uiso 1 d R .
H32C H 0.3015(3) 0.3335(3) -0.0053(3) 0.123 Uiso 1 d R .
C33 C 0.3064(3) 0.6171(2) 0.0690(2) 0.0507(8) Uani 1 d . .
H33A H 0.3163(3) 0.6322(2) 0.1217(2) 0.061 Uiso 1 d R .
C34 C 0.3849(3) 0.6680(3) 0.0417(3) 0.0793(13) Uani 1 d . .
H34A H 0.3729(3) 0.7289(3) 0.0438(3) 0.119 Uiso 1 d R .
H34B H 0.4491(3) 0.6546(3) 0.0734(3) 0.119 Uiso 1 d R .
H34C H 0.3823(3) 0.6516(3) -0.0099(3) 0.119 Uiso 1 d R .
C35 C 0.2010(3) 0.6489(3) 0.0304(2) 0.0706(11) Uani 1 d . .
H35A H 0.1985(3) 0.7108(3) 0.0335(2) 0.106 Uiso 1 d R .
H35B H 0.1848(3) 0.6316(3) -0.0221(2) 0.106 Uiso 1 d R .
H35C H 0.1543(3) 0.6241(3) 0.0554(2) 0.106 Uiso 1 d R .
C40 C 0.2724(5) 0.3306(3) 0.2201(3) 0.102(2) Uani 1 d D .
H40A H 0.2148(5) 0.3008(3) 0.1916(3) 0.123 Uiso 1 d R .
C41 C 0.3466(5) 0.2868(5) 0.1955(4) 0.070(2) Uiso 0.60 d PD .
H41A H 0.3528(5) 0.2290(5) 0.2153(4) 0.105 Uiso 0.60 d PR .
H41B H 0.3315(5) 0.2849(5) 0.1409(4) 0.105 Uiso 0.60 d PR .
H41C H 0.4077(5) 0.3172(5) 0.2143(4) 0.105 Uiso 0.60 d PR .
C41A C 0.2758(9) 0.2652(7) 0.1695(6) 0.073(3) Uiso 0.40 d PD .
H41D H 0.2910(9) 0.2118(7) 0.1967(6) 0.110 Uiso 0.40 d PR .
H41E H 0.2144(9) 0.2595(7) 0.1317(6) 0.110 Uiso 0.40 d PR .
H41F H 0.3278(9) 0.2790(7) 0.1450(6) 0.110 Uiso 0.40 d PR .
C42 C 0.2636(4) 0.3112(3) 0.2997(2) 0.0849(14) Uani 1 d D .
H42A H 0.2768(4) 0.2514(3) 0.3122(2) 0.127 Uiso 1 d R .
H42B H 0.3134(4) 0.3463(3) 0.3321(2) 0.127 Uiso 1 d R .
H42C H 0.1997(4) 0.3263(3) 0.3071(2) 0.127 Uiso 1 d R .
C43 C 0.1142(2) 0.4594(3) 0.1987(2) 0.0554(9) Uani 1 d . .
H43A H 0.1121(2) 0.4416(3) 0.2491(2) 0.066 Uiso 1 d R .
C44 C 0.0398(3) 0.4043(3) 0.1432(3) 0.089(2) Uani 1 d . .
H44A H -0.0261(3) 0.4137(3) 0.1491(3) 0.133 Uiso 1 d R .
H44B H 0.0427(3) 0.4194(3) 0.0925(3) 0.133 Uiso 1 d R .
H44C H 0.0571(3) 0.3445(3) 0.1524(3) 0.133 Uiso 1 d R .
C45 C 0.0843(3) 0.5535(3) 0.1909(3) 0.087(2) Uani 1 d . .
H45A H 0.0181(3) 0.5614(3) 0.1968(3) 0.131 Uiso 1 d R .
H45B H 0.1297(3) 0.5860(3) 0.2292(3) 0.131 Uiso 1 d R .
H45C H 0.0879(3) 0.5732(3) 0.1414(3) 0.131 Uiso 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'
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'
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'
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
S10 Ru1 S3 106.44(4) . . ?
S10 Ru1 S2 109.50(4) . . ?
S3 Ru1 S2 144.05(4) . . ?
S10 Ru1 S4 92.00(4) . . ?
S3 Ru1 S4 98.41(4) . . ?
S2 Ru1 S4 79.67(3) . . ?
S10 Ru1 S1 87.16(4) . . ?
S3 Ru1 S1 81.06(4) . . ?
S2 Ru1 S1 101.37(3) . . ?
S4 Ru1 S1 178.83(3) . . ?
O10 S10 Ru1 125.49(15) . . ?
N1 P1 C13 108.5(2) . . ?
N1 P1 C10 108.7(2) . . ?
C13 P1 C10 105.4(2) . . ?
N1 P1 S1 118.34(11) . . ?
C13 P1 S1 109.92(14) . . ?
C10 P1 S1 105.16(14) . . ?
N1 P2 C20 111.0(2) . . ?
N1 P2 C23 107.8(2) . . ?
C20 P2 C23 106.0(2) . . ?
N1 P2 S2 119.10(11) . . ?
C20 P2 S2 108.12(13) . . ?
C23 P2 S2 103.86(13) . . ?
N2 P3 C33 111.6(2) . . ?
N2 P3 C30 107.4(2) . . ?
C33 P3 C30 110.6(2) . . ?
N2 P3 S3 116.85(11) . . ?
C33 P3 S3 106.34(12) . . ?
C30 P3 S3 103.82(12) . . ?
N2 P4 C40 110.3(2) . . ?
N2 P4 C43 108.0(2) . . ?
C40 P4 C43 106.5(2) . . ?
N2 P4 S4 115.78(11) . . ?
C40 P4 S4 109.8(2) . . ?
C43 P4 S4 105.87(13) . . ?
P1 S1 Ru1 112.85(4) . . ?
P2 S2 Ru1 116.13(5) . . ?
P3 S3 Ru1 111.15(4) . . ?
P4 S4 Ru1 108.90(5) . . ?
P1 N1 P2 136.1(2) . . ?
P3 N2 P4 125.6(2) . . ?
C11 C10 C12 110.2(4) . . ?
C11 C10 P1 112.1(3) . . ?
C12 C10 P1 110.7(3) . . ?
C15 C13 C14 109.9(4) . . ?
C15 C13 P1 111.0(3) . . ?
C14 C13 P1 113.0(3) . . ?
C22 C20 C21 112.1(4) . . ?
C22 C20 P2 110.6(3) . . ?
C21 C20 P2 111.1(3) . . ?
C24 C23 C25 111.2(4) . . ?
C24 C23 P2 111.1(3) . . ?
C25 C23 P2 112.7(3) . . ?
C31 C30 C32 110.7(3) . . ?
C31 C30 P3 112.3(3) . . ?
C32 C30 P3 110.7(3) . . ?
C34 C33 C35 111.4(3) . . ?
C34 C33 P3 114.4(3) . . ?
C35 C33 P3 114.6(3) . . ?
C41A C40 C41 44.0(5) . . ?
C41A C40 C42 121.1(6) . . ?
C41 C40 C42 116.6(5) . . ?
C41A C40 P4 121.9(6) . . ?
C41 C40 P4 120.1(4) . . ?
C42 C40 P4 114.5(3) . . ?
C41A C41 C40 66.9(7) . . ?
C41 C41A C40 69.1(8) . . ?
C45 C43 C44 110.6(4) . . ?
C45 C43 P4 113.0(3) . . ?
C44 C43 P4 111.2(3) . . ?
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 S10 2.0563(11) . ?
Ru1 S3 2.3383(9) . ?
Ru1 S2 2.3467(9) . ?
Ru1 S4 2.4448(10) . ?
Ru1 S1 2.4523(10) . ?
S10 O10 1.447(3) . ?
P1 N1 1.585(3) . ?
P1 C13 1.832(4) . ?
P1 C10 1.838(4) . ?
P1 S1 2.0277(13) . ?
P2 N1 1.590(3) . ?
P2 C20 1.827(4) . ?
P2 C23 1.850(4) . ?
P2 S2 2.0547(13) . ?
P3 N2 1.598(3) . ?
P3 C33 1.825(4) . ?
P3 C30 1.831(3) . ?
P3 S3 2.0669(13) . ?
P4 N2 1.608(3) . ?
P4 C40 1.820(4) . ?
P4 C43 1.832(3) . ?
P4 S4 2.0309(13) . ?
C10 C11 1.521(6) . ?
C10 C12 1.538(6) . ?
C13 C15 1.518(6) . ?
C13 C14 1.549(6) . ?
C20 C22 1.523(6) . ?
C20 C21 1.525(5) . ?
C23 C24 1.511(6) . ?
C23 C25 1.523(5) . ?
C30 C31 1.521(5) . ?
C30 C32 1.523(6) . ?
C33 C34 1.525(5) . ?
C33 C35 1.544(5) . ?
C40 C41A 1.375(11) . ?
C40 C41 1.396(8) . ?
C40 C42 1.508(6) . ?
C41 C41A 1.038(12) . ?
C43 C45 1.512(6) . ?
C43 C44 1.518(6) . ?
