#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010203.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_7010203
loop_
_publ_author_name
'Clarke, Lionel P.'
'Davies, John E.'
'Raithby, Paul R.'
'Shields, Gregory P.'
_publ_section_title
;
 Novel coordination modes of partially hydrogenated diyne ligands on
 metal carbonyl clusters †
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4527
_journal_paper_doi               10.1039/b006810l
_journal_year                    2000
_chemical_formula_sum            'C25 H14 O9 Ru3'
_chemical_formula_weight         761.57
_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
_cell_angle_alpha                100.90(2)
_cell_angle_beta                 105.55(2)
_cell_angle_gamma                78.18(3)
_cell_formula_units_Z            2
_cell_length_a                   10.457(3)
_cell_length_b                   13.594(5)
_cell_length_c                   9.919(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1316.1(7)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6375
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Orange-yellow
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             736
_refine_diff_density_max         1.267
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.226
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+0.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1442
_refine_ls_wR_factor_obs         0.1291
_reflns_number_observed          5196
_reflns_number_total             6039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006810l.txt
_cod_data_source_block           lpc108a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.2882P] 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^)+(0.0909P)^2^+0.2882P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010203
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.28518(3) 0.39114(3) 0.40848(4) 0.03263(12) Uani 1 d . .
Ru2 Ru 0.37370(4) 0.36319(3) 0.13815(4) 0.03327(12) Uani 1 d . .
Ru3 Ru 0.13319(3) 0.31206(3) 0.15391(4) 0.03201(12) Uani 1 d . .
O1 O 0.5112(5) 0.3659(4) 0.6718(5) 0.0696(13) Uani 1 d . .
C1 C 0.4287(5) 0.3782(4) 0.5723(6) 0.0444(11) Uani 1 d . .
O2 O 0.2299(6) 0.6278(3) 0.4488(7) 0.079(2) Uani 1 d . .
C2 C 0.2474(6) 0.5422(4) 0.4324(6) 0.0475(12) Uani 1 d . .
O3 O 0.0668(5) 0.3815(4) 0.5514(5) 0.0757(14) Uani 1 d . .
C3 C 0.1494(5) 0.3862(4) 0.4987(6) 0.0464(12) Uani 1 d . .
O4 O 0.6621(5) 0.4006(5) 0.1723(7) 0.094(2) Uani 1 d . .
C4 C 0.5574(6) 0.3839(5) 0.1591(7) 0.0543(14) Uani 1 d . .
O5 O 0.2377(4) 0.5815(3) 0.1076(5) 0.0579(11) Uani 1 d . .
C5 C 0.2867(5) 0.5009(4) 0.1221(6) 0.0422(11) Uani 1 d . .
O6 O 0.3068(5) 0.3149(4) -0.1852(5) 0.0719(14) Uani 1 d . .
C6 C 0.3316(6) 0.3311(4) -0.0656(6) 0.0464(12) Uani 1 d . .
O7 O -0.0881(5) 0.2359(4) 0.2326(7) 0.085(2) Uani 1 d . .
C7 C -0.0068(5) 0.2627(4) 0.2010(7) 0.0501(13) Uani 1 d . .
O8 O 0.0429(6) 0.2402(4) -0.1646(5) 0.0715(13) Uani 1 d . .
C8 C 0.0772(6) 0.2652(4) -0.0459(6) 0.0451(11) Uani 1 d . .
O9 O -0.0334(4) 0.5241(3) 0.1573(4) 0.0578(11) Uani 1 d . .
C9 C 0.0302(5) 0.4459(4) 0.1564(5) 0.0396(10) Uani 1 d . .
C10 C 0.6207(6) 0.1621(4) 0.3520(6) 0.0505(12) Uani 1 d . .
H10 H 0.5730(6) 0.2139(4) 0.4038(6) 0.061 Uiso 1 calc R .
C11 C 0.7445(6) 0.1097(6) 0.4193(8) 0.067(2) Uani 1 d . .
H11 H 0.7795(6) 0.1265(6) 0.5157(8) 0.080 Uiso 1 calc R .
C12 C 0.8133(7) 0.0334(6) 0.3416(10) 0.079(2) Uani 1 d . .
H12 H 0.8946(7) -0.0023(6) 0.3862(10) 0.095 Uiso 1 calc R .
C13 C 0.7639(7) 0.0091(5) 0.1989(9) 0.076(2) Uani 1 d . .
H13 H 0.8121(7) -0.0426(5) 0.1475(9) 0.091 Uiso 1 calc R .
C14 C 0.6416(6) 0.0615(4) 0.1303(7) 0.0514(13) Uani 1 d . .
H14 H 0.6091(6) 0.0460(4) 0.0332(7) 0.062 Uiso 1 calc R .
C15 C 0.5695(5) 0.1366(4) 0.2080(6) 0.0405(10) Uani 1 d . .
C16 C 0.4335(5) 0.1854(3) 0.1320(5) 0.0344(9) Uani 1 d . .
H16 H 0.4030(5) 0.1487(3) 0.0373(5) 0.041 Uiso 1 calc R .
C17 C 0.3284(5) 0.2239(3) 0.1985(5) 0.0338(9) Uani 1 d . .
C18 C 0.2938(4) 0.2392(3) 0.3251(5) 0.0339(9) Uani 1 d . .
C19 C 0.2849(6) 0.1531(4) 0.3992(6) 0.0457(11) Uani 1 d . .
H19B H 0.3603(6) 0.1485(4) 0.4811(6) 0.055 Uiso 1 calc R .
H19A H 0.2033(6) 0.1709(4) 0.4333(6) 0.055 Uiso 1 calc R .
C20 C 0.2848(6) 0.0483(4) 0.3103(6) 0.0459(12) Uani 1 d . .
C21 C 0.1648(7) 0.0170(5) 0.2308(9) 0.068(2) Uani 1 d . .
H21 H 0.0842(7) 0.0615(5) 0.2293(9) 0.082 Uiso 1 calc R .
C22 C 0.1635(10) -0.0780(6) 0.1551(11) 0.093(3) Uani 1 d . .
H22 H 0.0826(10) -0.0970(6) 0.1010(11) 0.112 Uiso 1 calc R .
C23 C 0.2819(11) -0.1461(5) 0.1585(9) 0.087(3) Uani 1 d . .
H23 H 0.2806(11) -0.2115(5) 0.1096(9) 0.104 Uiso 1 calc R .
C24 C 0.3997(9) -0.1167(5) 0.2336(8) 0.072(2) Uani 1 d . .
H24 H 0.4796(9) -0.1620(5) 0.2338(8) 0.086 Uiso 1 calc R .
C25 C 0.4037(7) -0.0190(4) 0.3113(6) 0.0531(13) Uani 1 d . .
H25 H 0.4853(7) 0.0001(4) 0.3629(6) 0.064 Uiso 1 calc R .
H012 H 0.4235 0.4021 0.3315 0.080 Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
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'
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
C3 Ru1 C1 95.2(2) . . ?
C3 Ru1 C2 91.8(2) . . ?
C1 Ru1 C2 97.1(2) . . ?
C3 Ru1 C18 91.9(2) . . ?
C1 Ru1 C18 98.6(2) . . ?
C2 Ru1 C18 163.5(2) . . ?
C3 Ru1 Ru3 90.3(2) . . ?
C1 Ru1 Ru3 151.9(2) . . ?
C2 Ru1 Ru3 110.3(2) . . ?
C18 Ru1 Ru3 53.66(12) . . ?
C3 Ru1 Ru2 148.0(2) . . ?
C1 Ru1 Ru2 114.3(2) . . ?
C2 Ru1 Ru2 96.2(2) . . ?
C18 Ru1 Ru2 72.63(14) . . ?
Ru3 Ru1 Ru2 57.91(2) . . ?
C5 Ru2 C6 89.9(2) . . ?
C5 Ru2 C4 97.7(2) . . ?
C6 Ru2 C4 96.0(3) . . ?
C5 Ru2 C17 137.0(2) . . ?
C6 Ru2 C17 100.9(2) . . ?
C4 Ru2 C17 121.9(2) . . ?
C5 Ru2 C16 167.5(2) . . ?
C6 Ru2 C16 84.1(2) . . ?
C4 Ru2 C16 93.9(2) . . ?
C17 Ru2 C16 35.0(2) . . ?
C5 Ru2 Ru3 90.2(2) . . ?
C6 Ru2 Ru3 92.3(2) . . ?
C4 Ru2 Ru3 168.5(2) . . ?
C17 Ru2 Ru3 48.30(11) . . ?
C16 Ru2 Ru3 79.08(12) . . ?
C5 Ru2 Ru1 86.3(2) . . ?
C6 Ru2 Ru1 148.6(2) . . ?
C4 Ru2 Ru1 115.4(2) . . ?
C17 Ru2 Ru1 63.26(12) . . ?
C16 Ru2 Ru1 93.15(11) . . ?
Ru3 Ru2 Ru1 56.63(2) . . ?
C9 Ru3 C7 90.7(2) . . ?
C9 Ru3 C8 98.4(2) . . ?
C7 Ru3 C8 94.2(3) . . ?
C9 Ru3 C17 146.1(2) . . ?
C7 Ru3 C17 116.4(2) . . ?
C8 Ru3 C17 99.4(2) . . ?
C9 Ru3 C18 130.8(2) . . ?
C7 Ru3 C18 92.3(2) . . ?
C8 Ru3 C18 130.3(2) . . ?
C17 Ru3 C18 36.1(2) . . ?
C9 Ru3 Ru1 84.49(14) . . ?
C7 Ru3 Ru1 105.2(2) . . ?
C8 Ru3 Ru1 160.4(2) . . ?
C17 Ru3 Ru1 69.55(12) . . ?
C18 Ru3 Ru1 47.48(11) . . ?
C9 Ru3 Ru2 97.3(2) . . ?
C7 Ru3 Ru2 166.9(2) . . ?
C8 Ru3 Ru2 94.9(2) . . ?
C17 Ru3 Ru2 52.68(12) . . ?
C18 Ru3 Ru2 74.65(12) . . ?
Ru1 Ru3 Ru2 65.46(2) . . ?
O1 C1 Ru1 175.9(5) . . ?
O2 C2 Ru1 177.8(6) . . ?
O3 C3 Ru1 178.7(6) . . ?
O4 C4 Ru2 176.9(6) . . ?
O5 C5 Ru2 177.0(5) . . ?
O6 C6 Ru2 178.3(5) . . ?
O7 C7 Ru3 177.7(6) . . ?
O8 C8 Ru3 178.2(5) . . ?
O9 C9 Ru3 178.4(5) . . ?
C15 C10 C11 119.9(6) . . ?
C12 C11 C10 119.3(7) . . ?
C11 C12 C13 120.8(6) . . ?
C12 C13 C14 120.4(6) . . ?
C15 C14 C13 119.3(6) . . ?
C14 C15 C10 120.1(5) . . ?
C14 C15 C16 117.6(5) . . ?
C10 C15 C16 122.3(5) . . ?
C17 C16 C15 122.8(4) . . ?
C17 C16 Ru2 68.6(2) . . ?
C15 C16 Ru2 122.2(3) . . ?
C18 C17 C16 143.7(4) . . ?
C18 C17 Ru3 77.4(3) . . ?
C16 C17 Ru3 138.5(3) . . ?
C18 C17 Ru2 114.7(3) . . ?
C16 C17 Ru2 76.4(3) . . ?
Ru3 C17 Ru2 79.02(14) . . ?
C17 C18 C19 123.4(4) . . ?
C17 C18 Ru1 109.3(3) . . ?
C19 C18 Ru1 126.7(3) . . ?
C17 C18 Ru3 66.5(3) . . ?
C19 C18 Ru3 127.4(3) . . ?
Ru1 C18 Ru3 78.86(14) . . ?
C20 C19 C18 116.2(4) . . ?
C25 C20 C21 118.5(5) . . ?
C25 C20 C19 120.6(5) . . ?
C21 C20 C19 120.8(5) . . ?
C22 C21 C20 121.1(7) . . ?
C21 C22 C23 120.3(8) . . ?
C24 C23 C22 119.4(7) . . ?
C23 C24 C25 121.2(7) . . ?
C20 C25 C24 119.3(6) . . ?
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 C3 1.888(5) . ?
Ru1 C1 1.902(5) . ?
Ru1 C2 1.991(5) . ?
Ru1 C18 2.068(4) . ?
Ru1 Ru3 2.7531(9) . ?
Ru1 Ru2 2.9988(8) . ?
Ru2 C5 1.922(5) . ?
Ru2 C6 1.933(5) . ?
Ru2 C4 1.949(6) . ?
Ru2 C17 2.263(4) . ?
Ru2 C16 2.363(4) . ?
Ru2 Ru3 2.7930(9) . ?
Ru3 C9 1.914(5) . ?
Ru3 C7 1.924(6) . ?
Ru3 C8 1.931(5) . ?
Ru3 C17 2.124(4) . ?
Ru3 C18 2.260(4) . ?
O1 C1 1.137(7) . ?
O2 C2 1.127(7) . ?
O3 C3 1.141(7) . ?
O4 C4 1.131(8) . ?
O5 C5 1.128(6) . ?
O6 C6 1.132(7) . ?
O7 C7 1.125(7) . ?
O8 C8 1.141(7) . ?
O9 C9 1.133(6) . ?
C10 C15 1.388(8) . ?
C10 C11 1.403(8) . ?
C11 C12 1.370(11) . ?
C12 C13 1.372(12) . ?
C13 C14 1.396(9) . ?
C14 C15 1.380(7) . ?
C15 C16 1.502(6) . ?
C16 C17 1.393(6) . ?
C17 C18 1.365(7) . ?
C18 C19 1.524(6) . ?
C19 C20 1.527(7) . ?
C20 C25 1.383(8) . ?
C20 C21 1.393(9) . ?
C21 C22 1.366(10) . ?
C22 C23 1.382(13) . ?
C23 C24 1.352(12) . ?
C24 C25 1.406(9) . ?
