#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:21:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010867.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_7010867
loop_
_publ_author_name
'Wong, Wai-Yeung'
'Ting, Fai-Lung'
'Lam, Wai-Lim'
_publ_section_title
;
 A new family of phosphido-bridged dinuclear ruthenium carbonyl
 complexes: synthesis of
 [Ru2(CO)6{µ-P(C(CH)3O)2}(µ-η1,η2-C(CH)3O)]
 and its reactivity towards terminal alkynes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2981
_journal_paper_doi               10.1039/b104625j
_journal_year                    2001
_chemical_formula_sum            'C32 H17 O7 P Ru2 S2'
_chemical_formula_weight         810.69
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.8060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5711(9)
_cell_length_b                   17.2037(11)
_cell_length_c                   13.5664(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3167.1(4)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18216
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.182
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0211
_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)+(0.0307P)²+0.7237P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                6119
_reflns_number_total             7079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104625j.txt
_cod_data_source_block           wy0454wc
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C1 C 0.80305(17) 0.21475(13) 0.14460(17) 0.0510(5) Uani 1 1 d . . .
C2 C 0.61810(17) 0.16928(14) 0.16577(17) 0.0536(5) Uani 1 1 d . . .
C3 C 0.84355(17) -0.10303(14) 0.27574(16) 0.0528(5) Uani 1 1 d . . .
C4 C 0.64926(16) -0.08144(13) 0.25657(16) 0.0493(5) Uani 1 1 d . . .
C5 C 0.66865(15) 0.07245(12) -0.00674(15) 0.0445(5) Uani 1 1 d . . .
C6 C 0.7399(2) 0.12125(13) -0.04494(16) 0.0506(5) Uani 1 1 d . . .
C7 C 0.6872(2) 0.18048(14) -0.09791(18) 0.0649(7) Uani 1 1 d . . .
H7A H 0.7147 0.2213 -0.1330 0.078 Uiso 1 1 calc R . .
C8 C 0.5917(2) 0.16611(14) -0.08743(19) 0.0661(7) Uani 1 1 d . . .
H8A H 0.5416 0.1966 -0.1146 0.079 Uiso 1 1 calc R . .
C9 C 0.7384(2) -0.42448(16) 0.0093(2) 0.0683(7) Uani 1 1 d . . .
C10 C 0.72694(16) -0.35746(13) -0.00058(18) 0.0529(5) Uani 1 1 d . . .
C11 C 0.71401(16) -0.27615(12) -0.00935(17) 0.0485(5) Uani 1 1 d . . .
C12 C 0.65150(18) -0.23583(14) -0.0681(2) 0.0629(6) Uani 1 1 d . . .
H12A H 0.6096 -0.2593 -0.1141 0.076 Uiso 1 1 calc R . .
C13 C 0.65561(17) -0.15483(13) -0.05330(19) 0.0570(6) Uani 1 1 d . . .
H13A H 0.6161 -0.1196 -0.0877 0.068 Uiso 1 1 calc R . .
C14 C 0.72272(15) -0.13353(11) 0.01603(15) 0.0418(4) Uani 1 1 d . . .
C15 C 0.67086(15) 0.00449(12) 0.05505(15) 0.0409(4) Uani 1 1 d . . .
C16 C 0.74743(14) -0.05484(11) 0.05081(14) 0.0400(4) Uani 1 1 d . . .
C17 C 0.84671(15) -0.02927(11) 0.06681(14) 0.0404(4) Uani 1 1 d . . .
C18 C 0.86490(14) 0.04146(11) 0.11708(14) 0.0387(4) Uani 1 1 d . . .
C19 C 0.96758(14) 0.05875(12) 0.14528(14) 0.0431(4) Uani 1 1 d . . .
C20 C 1.01571(16) 0.12850(13) 0.15234(18) 0.0543(5) Uani 1 1 d . . .
H20A H 0.9856 0.1759 0.1383 0.065 Uiso 1 1 calc R . .
C21 C 1.11563(18) 0.12199(15) 0.1830(2) 0.0636(7) Uani 1 1 d . . .
H21A H 1.1570 0.1647 0.1912 0.076 Uiso 1 1 calc R . .
C22 C 1.14523(16) 0.04837(16) 0.19917(17) 0.0565(6) Uani 1 1 d . . .
C23 C 1.23943(19) 0.02022(18) 0.22911(19) 0.0676(7) Uani 1 1 d . . .
C24 C 1.3172(3) -0.0040(3) 0.2523(3) 0.0926(11) Uani 1 1 d . . .
C25 C 0.67276(16) 0.09952(12) 0.38689(16) 0.0475(5) Uani 1 1 d . . .
C26 C 0.6762(2) 0.12699(14) 0.47968(19) 0.0662(7) Uani 1 1 d . . .
H26A H 0.7319 0.1434 0.5146 0.079 Uiso 1 1 calc R . .
C27 C 0.5778(3) 0.12585(18) 0.5136(3) 0.0955(12) Uani 1 1 d . . .
H27A H 0.5563 0.1418 0.5752 0.115 Uiso 1 1 calc R . .
C28 C 0.5234(3) 0.0984(2) 0.4425(3) 0.1070(13) Uani 1 1 d . . .
H28A H 0.4556 0.0915 0.4461 0.128 Uiso 1 1 calc R . .
C29 C 0.87101(16) 0.11543(13) 0.36097(16) 0.0480(5) Uani 1 1 d . . .
C30 C 0.94744(19) 0.08137(19) 0.4059(2) 0.0729(7) Uani 1 1 d . . .
H30A H 0.9590 0.0283 0.4113 0.087 Uiso 1 1 calc R . .
C31 C 1.0075(2) 0.1418(3) 0.4439(2) 0.0959(11) Uani 1 1 d . . .
H31A H 1.0659 0.1359 0.4798 0.115 Uiso 1 1 calc R . .
C32 C 0.9660(2) 0.2072(2) 0.4194(3) 0.0990(12) Uani 1 1 d . . .
H32A H 0.9907 0.2561 0.4354 0.119 Uiso 1 1 calc R . .
H6 H 0.804(2) 0.1115(14) -0.0481(19) 0.062(8) Uiso 1 1 d . . .
H9 H 0.747(2) -0.4763(18) 0.026(2) 0.094(10) Uiso 1 1 d . . .
H15 H 0.6081(16) -0.0133(12) 0.0667(14) 0.039(5) Uiso 1 1 d . . .
H17 H 0.9014(15) -0.0639(12) 0.0540(14) 0.040(5) Uiso 1 1 d . . .
H24 H 1.378(3) -0.025(2) 0.260(3) 0.114(13) Uiso 1 1 d . . .
O1 O 0.83730(15) 0.27484(10) 0.15095(16) 0.0784(5) Uani 1 1 d . . .
O2 O 0.54977(14) 0.20186(13) 0.18754(16) 0.0875(6) Uani 1 1 d . . .
O3 O 0.89249(15) -0.14732(12) 0.31562(15) 0.0811(6) Uani 1 1 d . . .
O4 O 0.57880(14) -0.11024(12) 0.28135(15) 0.0785(6) Uani 1 1 d . . .
O5 O 0.57596(11) 0.10080(9) -0.03170(12) 0.0554(4) Uani 1 1 d . . .
O6 O 0.57790(13) 0.08062(13) 0.36124(16) 0.0809(6) Uani 1 1 d . . .
O7 O 0.88136(13) 0.19426(11) 0.36710(16) 0.0760(5) Uani 1 1 d . . .
P1 P 0.76468(4) 0.07908(3) 0.29737(4) 0.03818(11) Uani 1 1 d . . .
Ru1 Ru 0.739257(11) 0.117819(9) 0.135573(11) 0.03813(5) Uani 1 1 d . . .
Ru2 Ru 0.763734(11) -0.032437(9) 0.207769(11) 0.03733(5) Uani 1 1 d . . .
S1 S 0.78004(5) -0.21377(3) 0.06580(5) 0.05829(15) Uani 1 1 d . . .
S2 S 1.04917(4) -0.01564(4) 0.17693(5) 0.05401(14) Uani 1 1 d . . .
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'
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
O1 C1 Ru1 176.7(2) . . ?
O2 C2 Ru1 176.0(2) . . ?
O3 C3 Ru2 178.5(2) . . ?
O4 C4 Ru2 176.7(2) . . ?
C6 C5 O5 109.29(19) . . ?
C6 C5 C15 134.5(2) . . ?
O5 C5 C15 116.07(18) . . ?
C6 C5 Ru1 79.78(13) . . ?
O5 C5 Ru1 117.08(14) . . ?
C15 C5 Ru1 77.28(11) . . ?
C5 C6 C7 105.8(2) . . ?
C5 C6 Ru1 66.39(12) . . ?
C7 C6 Ru1 120.67(17) . . ?
C8 C7 C6 107.1(2) . . ?
C7 C8 O5 111.7(2) . . ?
C9 C10 C11 178.2(3) . . ?
C12 C11 C10 129.4(2) . . ?
C12 C11 S1 110.32(16) . . ?
C10 C11 S1 120.22(18) . . ?
C11 C12 C13 113.7(2) . . ?
C14 C13 C12 113.1(2) . . ?
C13 C14 C16 128.43(19) . . ?
C13 C14 S1 110.66(16) . . ?
C16 C14 S1 120.90(15) . . ?
C5 C15 C16 123.70(18) . . ?
C5 C15 Ru1 67.17(11) . . ?
C16 C15 Ru1 108.27(13) . . ?
C5 C15 Ru2 134.24(14) . . ?
C16 C15 Ru2 60.14(10) . . ?
Ru1 C15 Ru2 69.08(5) . . ?
C17 C16 C15 116.67(17) . . ?
C17 C16 C14 122.79(18) . . ?
C15 C16 C14 119.84(17) . . ?
C17 C16 Ru2 73.38(11) . . ?
C15 C16 Ru2 84.26(12) . . ?
C14 C16 Ru2 119.82(14) . . ?
C18 C17 C16 119.67(18) . . ?
C18 C17 Ru2 72.24(11) . . ?
C16 C17 Ru2 68.74(11) . . ?
C17 C18 C19 117.24(17) . . ?
C17 C18 Ru1 116.38(14) . . ?
C19 C18 Ru1 126.22(14) . . ?
C17 C18 Ru2 70.97(11) . . ?
C19 C18 Ru2 123.74(13) . . ?
Ru1 C18 Ru2 78.02(6) . . ?
C20 C19 C18 130.2(2) . . ?
C20 C19 S2 109.01(16) . . ?
C18 C19 S2 120.81(15) . . ?
C19 C20 C21 113.9(2) . . ?
C22 C21 C20 113.9(2) . . ?
C21 C22 C23 129.2(2) . . ?
C21 C22 S2 110.38(17) . . ?
C23 C22 S2 120.4(2) . . ?
C24 C23 C22 178.7(3) . . ?
C26 C25 O6 110.0(2) . . ?
C26 C25 P1 133.6(2) . . ?
O6 C25 P1 116.33(16) . . ?
C25 C26 C27 106.1(3) . . ?
C28 C27 C26 107.0(3) . . ?
C27 C28 O6 111.9(3) . . ?
C30 C29 O7 109.3(2) . . ?
C30 C29 P1 133.4(2) . . ?
O7 C29 P1 117.35(16) . . ?
C29 C30 C31 106.5(3) . . ?
C32 C31 C30 107.3(3) . . ?
C31 C32 O7 110.6(3) . . ?
C8 O5 C5 105.97(19) . . ?
C25 O6 C28 105.0(3) . . ?
C32 O7 C29 106.2(2) . . ?
C29 P1 C25 99.78(10) . . ?
C29 P1 Ru2 123.60(7) . . ?
C25 P1 Ru2 122.06(7) . . ?
C29 P1 Ru1 117.80(8) . . ?
C25 P1 Ru1 119.42(8) . . ?
Ru2 P1 Ru1 74.697(16) . . ?
C1 Ru1 C2 88.40(10) . . ?
C1 Ru1 C18 100.51(8) . . ?
C2 Ru1 C18 169.17(9) . . ?
C1 Ru1 C5 123.07(9) . . ?
C2 Ru1 C5 89.28(8) . . ?
C18 Ru1 C5 90.94(7) . . ?
C1 Ru1 P1 97.53(7) . . ?
C2 Ru1 P1 92.71(7) . . ?
C18 Ru1 P1 80.12(5) . . ?
C5 Ru1 P1 139.40(5) . . ?
C1 Ru1 C15 156.72(8) . . ?
C2 Ru1 C15 98.29(9) . . ?
C18 Ru1 C15 75.91(7) . . ?
C5 Ru1 C15 35.54(7) . . ?
P1 Ru1 C15 104.35(5) . . ?
C1 Ru1 C6 92.04(9) . . ?
C2 Ru1 C6 102.56(9) . . ?
C18 Ru1 C6 83.42(8) . . ?
C5 Ru1 C6 33.84(8) . . ?
P1 Ru1 C6 162.21(6) . . ?
C15 Ru1 C6 64.77(7) . . ?
C1 Ru1 Ru2 138.39(7) . . ?
C2 Ru1 Ru2 116.90(7) . . ?
C18 Ru1 Ru2 52.27(5) . . ?
C5 Ru1 Ru2 91.53(5) . . ?
P1 Ru1 Ru2 51.931(13) . . ?
C15 Ru1 Ru2 56.79(5) . . ?
C6 Ru1 Ru2 111.85(5) . . ?
C3 Ru2 C4 90.62(10) . . ?
C3 Ru2 C16 114.84(9) . . ?
C4 Ru2 C16 101.00(8) . . ?
C3 Ru2 C17 98.23(9) . . ?
C4 Ru2 C17 137.36(8) . . ?
C16 Ru2 C17 37.87(7) . . ?
C3 Ru2 C18 106.50(9) . . ?
C4 Ru2 C18 162.16(8) . . ?
C16 Ru2 C18 67.59(7) . . ?
C17 Ru2 C18 36.79(7) . . ?
C3 Ru2 P1 106.67(7) . . ?
C4 Ru2 P1 100.79(7) . . ?
C16 Ru2 P1 132.40(5) . . ?
C17 Ru2 P1 116.01(5) . . ?
C18 Ru2 P1 79.42(5) . . ?
C3 Ru2 C15 149.47(8) . . ?
C4 Ru2 C15 89.79(8) . . ?
C16 Ru2 C15 35.60(7) . . ?
C17 Ru2 C15 62.43(7) . . ?
C18 Ru2 C15 72.95(7) . . ?
P1 Ru2 C15 103.21(5) . . ?
C3 Ru2 Ru1 147.73(8) . . ?
C4 Ru2 Ru1 116.22(7) . . ?
C16 Ru2 Ru1 79.03(5) . . ?
C17 Ru2 Ru1 74.64(5) . . ?
C18 Ru2 Ru1 49.71(5) . . ?
P1 Ru2 Ru1 53.373(14) . . ?
C15 Ru2 Ru1 54.13(5) . . ?
C14 S1 C11 92.24(10) . . ?
C22 S2 C19 92.87(11) . . ?
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
C1 O1 1.136(3) . ?
C1 Ru1 1.882(2) . ?
C2 O2 1.127(3) . ?
C2 Ru1 1.917(2) . ?
C3 O3 1.142(3) . ?
C3 Ru2 1.863(2) . ?
C4 O4 1.132(3) . ?
C4 Ru2 1.895(2) . ?
C5 C6 1.386(3) . ?
C5 O5 1.387(2) . ?
C5 C15 1.439(3) . ?
C5 Ru1 2.2809(19) . ?
C6 C7 1.432(3) . ?
C6 Ru1 2.450(2) . ?
C7 C8 1.330(4) . ?
C8 O5 1.372(3) . ?
C9 C10 1.171(3) . ?
C10 C11 1.415(3) . ?
C11 C12 1.348(3) . ?
C11 S1 1.723(2) . ?
C12 C13 1.409(3) . ?
C13 C14 1.351(3) . ?
C14 C16 1.471(3) . ?
C14 S1 1.718(2) . ?
C15 C16 1.458(3) . ?
C15 Ru1 2.414(2) . ?
C15 Ru2 2.492(2) . ?
C16 C17 1.431(3) . ?
C16 Ru2 2.1722(19) . ?
C17 C18 1.415(3) . ?
C17 Ru2 2.2334(19) . ?
C18 C19 1.470(3) . ?
C18 Ru1 2.1698(19) . ?
C18 Ru2 2.2499(19) . ?
C19 C20 1.369(3) . ?
C19 S2 1.742(2) . ?
C20 C21 1.417(3) . ?
C21 C22 1.346(4) . ?
C22 C23 1.421(3) . ?
C22 S2 1.730(2) . ?
C23 C24 1.173(4) . ?
C25 C26 1.345(3) . ?
C25 O6 1.368(3) . ?
C25 P1 1.788(2) . ?
C26 C27 1.420(4) . ?
C27 C28 1.295(5) . ?
C28 O6 1.370(4) . ?
C29 C30 1.332(3) . ?
C29 O7 1.366(3) . ?
C29 P1 1.784(2) . ?
C30 C31 1.414(5) . ?
C31 C32 1.299(5) . ?
C32 O7 1.360(3) . ?
P1 Ru2 2.2711(5) . ?
P1 Ru1 2.3152(5) . ?
Ru1 Ru2 2.7825(3) . ?
