#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010193.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_7010193
loop_
_publ_author_name
'Charmant, Jonathan P. H.'
'King, Philip J.'
'Quesada-Pato, Roberto'
'Sappa, Enrico'
'Schaefer, Carsten'
_publ_section_title
;
 Reactivity of multi-site bound allenylidene towards alkynes and silica
 gel †
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              46
_journal_paper_doi               10.1039/b006780f
_journal_year                    2001
_chemical_formula_sum            'C28 H16 O9 Ru3'
_chemical_formula_weight         799.62
_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                82.234(12)
_cell_angle_beta                 84.141(9)
_cell_angle_gamma                78.161(14)
_cell_formula_units_Z            2
_cell_length_a                   9.2442(12)
_cell_length_b                   10.6111(13)
_cell_length_c                   14.171(2)
_cell_measurement_reflns_used    203
_cell_measurement_temperature    173(2)
_cell_volume                     1344.0(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω 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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10016
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.718
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 G. M. Sheldrick. 
 SADABS: A program for absorption correction with the Siemens SMART system; 
 University of Göttingen: Germany, 1996.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00095(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0153P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                3783
_reflns_number_total             4668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006780f.txt
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7010193
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 0.81506(3) 0.02234(2) 0.35041(2) 0.01723(8) Uani 1 1 d . . .
Ru2 Ru 0.77151(3) 0.03714(3) 0.16238(2) 0.01837(8) Uani 1 1 d . . .
Ru3 Ru 0.42017(3) 0.31826(3) 0.20243(2) 0.01833(8) Uani 1 1 d . . .
C1 C 0.9494(4) -0.1383(3) 0.3910(3) 0.0277(9) Uani 1 1 d . . .
C2 C 0.7050(4) 0.0455(3) 0.4683(3) 0.0275(9) Uani 1 1 d . . .
C3 C 0.9709(4) 0.1142(3) 0.3677(3) 0.0244(9) Uani 1 1 d . . .
C4 C 0.7332(4) -0.0579(4) 0.0653(3) 0.0295(9) Uani 1 1 d . . .
C5 C 0.8369(4) 0.1683(4) 0.0695(3) 0.0296(9) Uani 1 1 d . . .
C6 C 0.9700(5) -0.0513(4) 0.1789(3) 0.0316(9) Uani 1 1 d . . .
C7 C 0.4850(4) 0.3101(4) 0.0726(3) 0.0290(9) Uani 1 1 d . . .
C8 C 0.2368(4) 0.2623(3) 0.1856(2) 0.0240(8) Uani 1 1 d . . .
C9 C 0.3351(4) 0.5063(4) 0.1844(3) 0.0285(9) Uani 1 1 d . . .
C10 C 0.6832(4) -0.2219(3) 0.3114(3) 0.0310(9) Uani 1 1 d . . .
H10A H 0.6527 -0.2527 0.2558 0.047 Uiso 1 1 calc R . .
H10B H 0.6168 -0.2414 0.3675 0.047 Uiso 1 1 calc R . .
H10C H 0.7851 -0.2656 0.3231 0.047 Uiso 1 1 calc R . .
C11 C 0.6757(4) -0.0774(3) 0.2925(2) 0.0195(8) Uani 1 1 d . . .
C12 C 0.5542(4) -0.0010(3) 0.2453(2) 0.0189(8) Uani 1 1 d . . .
C13 C 0.4307(4) -0.0532(3) 0.2098(3) 0.0302(9) Uani 1 1 d . . .
H13A H 0.3553 -0.0646 0.2624 0.045 Uiso 1 1 calc R . .
H13B H 0.4717 -0.1369 0.1862 0.045 Uiso 1 1 calc R . .
H13C H 0.3856 0.0082 0.1579 0.045 Uiso 1 1 calc R . .
C14 C 0.5527(4) 0.1352(3) 0.2357(2) 0.0171(8) Uani 1 1 d . . .
C15 C 0.6743(4) 0.1703(3) 0.2717(2) 0.0169(8) Uani 1 1 d . . .
C16 C 0.6345(4) 0.3178(3) 0.2663(2) 0.0169(8) Uani 1 1 d . . .
C17 C 0.5185(4) 0.3672(3) 0.3358(2) 0.0164(7) Uani 1 1 d . . .
C18 C 0.4045(4) 0.2959(3) 0.3731(2) 0.0190(8) Uani 1 1 d . . .
H18 H 0.4138 0.2085 0.3611 0.023 Uiso 1 1 calc R . .
C19 C 0.2784(4) 0.3556(3) 0.4277(2) 0.0226(8) Uani 1 1 d . . .
H19 H 0.2040 0.3074 0.4520 0.027 Uiso 1 1 calc R . .
C20 C 0.2616(4) 0.4800(3) 0.4459(3) 0.0284(9) Uani 1 1 d . . .
H20 H 0.1756 0.5189 0.4819 0.034 Uiso 1 1 calc R . .
C21 C 0.3736(4) 0.5515(3) 0.4109(3) 0.0271(9) Uani 1 1 d . . .
H21 H 0.3628 0.6382 0.4250 0.033 Uiso 1 1 calc R . .
C22 C 0.4954(4) 0.4988(3) 0.3580(3) 0.0237(8) Uani 1 1 d . . .
H22 H 0.5677 0.5498 0.3348 0.028 Uiso 1 1 calc R . .
C23 C 0.7479(4) 0.4011(3) 0.2296(2) 0.0180(8) Uani 1 1 d . . .
C24 C 0.8502(4) 0.4174(3) 0.2903(3) 0.0222(8) Uani 1 1 d . . .
H24 H 0.8514 0.3728 0.3531 0.027 Uiso 1 1 calc R . .
C25 C 0.9508(4) 0.4983(3) 0.2598(3) 0.0305(10) Uani 1 1 d . . .
H25 H 1.0200 0.5088 0.3019 0.037 Uiso 1 1 calc R . .
C26 C 0.9505(4) 0.5631(3) 0.1689(3) 0.0356(11) Uani 1 1 d . . .
H26 H 1.0198 0.6179 0.1482 0.043 Uiso 1 1 calc R . .
C27 C 0.8501(4) 0.5485(3) 0.1083(3) 0.0343(10) Uani 1 1 d . . .
H27 H 0.8497 0.5934 0.0455 0.041 Uiso 1 1 calc R . .
C28 C 0.7489(4) 0.4680(3) 0.1385(3) 0.0280(9) Uani 1 1 d . . .
H28 H 0.6795 0.4587 0.0962 0.034 Uiso 1 1 calc R . .
O1 O 1.0293(3) -0.2312(3) 0.4137(2) 0.0487(8) Uani 1 1 d . . .
O2 O 0.6363(3) 0.0600(3) 0.53895(19) 0.0460(8) Uani 1 1 d . . .
O3 O 1.0712(3) 0.1557(3) 0.37983(19) 0.0394(7) Uani 1 1 d . . .
O4 O 0.7095(4) -0.1167(3) 0.0094(2) 0.0552(9) Uani 1 1 d . . .
O5 O 0.8828(3) 0.2396(3) 0.0134(2) 0.0456(8) Uani 1 1 d . . .
O6 O 1.0913(3) -0.1045(3) 0.1751(2) 0.0495(8) Uani 1 1 d . . .
O7 O 0.5193(3) 0.3047(3) -0.0066(2) 0.0459(8) Uani 1 1 d . . .
O8 O 0.1343(3) 0.2275(3) 0.17068(19) 0.0374(7) Uani 1 1 d . . .
O9 O 0.2915(3) 0.6143(2) 0.1738(2) 0.0443(8) 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'
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
C2 Ru1 C1 98.07(16) . . ?
C2 Ru1 C3 97.82(15) . . ?
C1 Ru1 C3 87.78(15) . . ?
C2 Ru1 C15 94.91(14) . . ?
C1 Ru1 C15 163.87(14) . . ?
C3 Ru1 C15 99.94(13) . . ?
C2 Ru1 C11 98.14(14) . . ?
C1 Ru1 C11 92.22(14) . . ?
C3 Ru1 C11 163.88(14) . . ?
C15 Ru1 C11 76.43(13) . . ?
C2 Ru1 Ru2 139.74(11) . . ?
C1 Ru1 Ru2 110.56(11) . . ?
C3 Ru1 Ru2 110.60(10) . . ?
C15 Ru1 Ru2 53.48(9) . . ?
C11 Ru1 Ru2 54.48(9) . . ?
C2 Ru1 C6 171.11(13) . . ?
C1 Ru1 C6 76.42(14) . . ?
C3 Ru1 C6 89.01(13) . . ?
C15 Ru1 C6 89.47(12) . . ?
C11 Ru1 C6 75.34(12) . . ?
Ru2 Ru1 C6 40.24(8) . . ?
C6 Ru2 C4 97.28(16) . . ?
C6 Ru2 C5 91.84(16) . . ?
C4 Ru2 C5 92.34(15) . . ?
C6 Ru2 C15 114.89(14) . . ?
C4 Ru2 C15 146.41(14) . . ?
C5 Ru2 C15 95.86(13) . . ?
C6 Ru2 C11 93.82(14) . . ?
C4 Ru2 C11 99.18(14) . . ?
C5 Ru2 C11 166.40(13) . . ?
C15 Ru2 C11 70.55(11) . . ?
C6 Ru2 C14 145.97(14) . . ?
C4 Ru2 C14 110.12(14) . . ?
C5 Ru2 C14 106.35(13) . . ?
C15 Ru2 C14 36.42(11) . . ?
C11 Ru2 C14 62.90(12) . . ?
C6 Ru2 C12 129.47(14) . . ?
C4 Ru2 C12 88.66(14) . . ?
C5 Ru2 C12 138.21(14) . . ?
C15 Ru2 C12 63.94(11) . . ?
C11 Ru2 C12 35.99(12) . . ?
C14 Ru2 C12 36.27(11) . . ?
C6 Ru2 Ru1 72.67(11) . . ?
C4 Ru2 Ru1 144.18(11) . . ?
C5 Ru2 Ru1 121.64(11) . . ?
C15 Ru2 Ru1 48.92(8) . . ?
C11 Ru2 Ru1 49.15(8) . . ?
C14 Ru2 Ru1 73.30(8) . . ?
C12 Ru2 Ru1 73.75(8) . . ?
C7 Ru3 C8 91.80(15) . . ?
C7 Ru3 C9 94.22(16) . . ?
C8 Ru3 C9 95.46(14) . . ?
C7 Ru3 C14 89.28(14) . . ?
C8 Ru3 C14 98.37(13) . . ?
C9 Ru3 C14 165.62(14) . . ?
C7 Ru3 C16 101.34(13) . . ?
C8 Ru3 C16 157.87(13) . . ?
C9 Ru3 C16 101.17(13) . . ?
C14 Ru3 C16 64.45(12) . . ?
C7 Ru3 C17 135.31(13) . . ?
C8 Ru3 C17 132.85(13) . . ?
C9 Ru3 C17 84.52(13) . . ?
C14 Ru3 C17 83.19(12) . . ?
C16 Ru3 C17 36.56(11) . . ?
C7 Ru3 C18 164.38(14) . . ?
C8 Ru3 C18 98.51(13) . . ?
C9 Ru3 C18 96.42(14) . . ?
C14 Ru3 C18 77.69(12) . . ?
C16 Ru3 C18 65.38(11) . . ?
C17 Ru3 C18 35.39(10) . . ?
O1 C1 Ru1 178.9(4) . . ?
O2 C2 Ru1 178.9(3) . . ?
O3 C3 Ru1 172.9(3) . . ?
O4 C4 Ru2 178.3(3) . . ?
O5 C5 Ru2 175.7(3) . . ?
O6 C6 Ru2 170.3(3) . . ?
O6 C6 Ru1 122.6(3) . . ?
Ru2 C6 Ru1 67.09(11) . . ?
O7 C7 Ru3 177.5(3) . . ?
O8 C8 Ru3 175.8(3) . . ?
O9 C9 Ru3 177.6(3) . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 Ru1 117.0(2) . . ?
C10 C11 Ru1 124.3(3) . . ?
C12 C11 Ru2 73.14(19) . . ?
C10 C11 Ru2 128.2(2) . . ?
Ru1 C11 Ru2 76.37(10) . . ?
C11 C12 C14 113.8(3) . . ?
C11 C12 C13 125.1(3) . . ?
C14 C12 C13 121.1(3) . . ?
C11 C12 Ru2 70.87(19) . . ?
C14 C12 Ru2 71.48(18) . . ?
C13 C12 Ru2 128.0(2) . . ?
C15 C14 C12 115.2(3) . . ?
C15 C14 Ru3 100.6(2) . . ?
C12 C14 Ru3 143.5(2) . . ?
C15 C14 Ru2 69.52(18) . . ?
C12 C14 Ru2 72.25(19) . . ?
Ru3 C14 Ru2 130.43(15) . . ?
C14 C15 C16 104.5(3) . . ?
C14 C15 Ru1 116.6(2) . . ?
C16 C15 Ru1 135.6(2) . . ?
C14 C15 Ru2 74.06(19) . . ?
C16 C15 Ru2 132.2(2) . . ?
Ru1 C15 Ru2 77.60(11) . . ?
C17 C16 C23 117.5(3) . . ?
C17 C16 C15 114.9(3) . . ?
C23 C16 C15 121.3(3) . . ?
C17 C16 Ru3 74.77(18) . . ?
C23 C16 Ru3 127.1(2) . . ?
C15 C16 Ru3 90.44(19) . . ?
C18 C17 C22 116.1(3) . . ?
C18 C17 C16 121.3(3) . . ?
C22 C17 C16 121.7(3) . . ?
C18 C17 Ru3 74.19(18) . . ?
C22 C17 Ru3 120.9(2) . . ?
C16 C17 Ru3 68.67(18) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 Ru3 122.3(2) . . ?
C17 C18 Ru3 70.42(18) . . ?
C20 C19 C18 121.4(3) . . ?
C19 C20 C21 119.4(3) . . ?
C22 C21 C20 121.2(3) . . ?
C21 C22 C17 121.7(3) . . ?
C28 C23 C24 118.2(3) . . ?
C28 C23 C16 122.1(3) . . ?
C24 C23 C16 119.5(3) . . ?
C25 C24 C23 120.6(3) . . ?
C26 C25 C24 120.3(4) . . ?
C27 C26 C25 119.9(3) . . ?
C26 C27 C28 120.1(4) . . ?
C23 C28 C27 120.9(4) . . ?
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 C2 1.883(4) . ?
Ru1 C1 1.947(4) . ?
Ru1 C3 1.949(4) . ?
Ru1 C15 2.095(3) . ?
Ru1 C11 2.113(3) . ?
Ru1 Ru2 2.7140(6) . ?
Ru1 C6 2.813(4) . ?
Ru2 C6 1.904(4) . ?
Ru2 C4 1.912(4) . ?
Ru2 C5 1.930(4) . ?
Ru2 C15 2.233(3) . ?
Ru2 C11 2.273(3) . ?
Ru2 C14 2.292(3) . ?
Ru2 C12 2.303(3) . ?
Ru3 C7 1.884(4) . ?
Ru3 C8 1.953(4) . ?
Ru3 C9 1.981(4) . ?
Ru3 C14 2.095(3) . ?
Ru3 C16 2.260(3) . ?
Ru3 C17 2.341(3) . ?
Ru3 C18 2.390(3) . ?
C1 O1 1.134(4) . ?
C2 O2 1.141(4) . ?
C3 O3 1.142(4) . ?
C4 O4 1.135(4) . ?
C5 O5 1.133(4) . ?
C6 O6 1.147(4) . ?
C7 O7 1.141(4) . ?
C8 O8 1.134(4) . ?
C9 O9 1.129(4) . ?
C10 C11 1.509(4) . ?
C11 C12 1.414(5) . ?
C12 C14 1.430(4) . ?
C12 C13 1.522(4) . ?
C14 C15 1.415(4) . ?
C15 C16 1.526(4) . ?
C16 C17 1.445(4) . ?
C16 C23 1.515(4) . ?
C17 C18 1.439(4) . ?
C17 C22 1.441(4) . ?
C18 C19 1.415(4) . ?
C19 C20 1.354(5) . ?
C20 C21 1.418(5) . ?
C21 C22 1.351(5) . ?
C23 C28 1.387(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.390(4) . ?
C25 C26 1.376(5) . ?
C26 C27 1.372(5) . ?
C27 C28 1.391(5) . ?
