#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010202.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_7010202
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            'C28 H12 O12 Ru4'
_chemical_formula_weight         944.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 107.870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.748(3)
_cell_length_b                   18.891(4)
_cell_length_c                   15.778(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     3049.0(12)
_computing_cell_refinement       'Rigaku AFC5R data collection software'
_computing_data_collection       'Rigaku AFC5R data collection software'
_computing_data_reduction        'Riagku AFC5R data collection software'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5R four-circle diffractometer'
_diffrn_measurement_method       'Omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5672
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    'riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.868
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_obs          0.0443
_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)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2145
_refine_ls_wR_factor_obs         0.0927
_reflns_number_observed          3298
_reflns_number_total             5370
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006810l.txt
_cod_data_source_block           pr9609
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] 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^)+(0.0363P)^2^+0.0000P] 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      P2(1)/n
_cod_database_code               7010202
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 -0.03051(7) 0.19811(4) 0.25734(5) 0.0409(2) Uani 1 d . .
Ru2 Ru 0.18597(7) 0.24912(4) 0.21469(4) 0.0335(2) Uani 1 d . .
Ru3 Ru 0.25563(7) 0.17088(4) 0.07874(5) 0.0385(2) Uani 1 d . .
Ru4 Ru 0.00209(7) 0.16484(4) 0.08628(5) 0.0376(2) Uani 1 d . .
O11 O -0.2347(8) 0.0925(5) 0.2652(7) 0.105(3) Uani 1 d . .
C11 C -0.1595(10) 0.1322(6) 0.2607(7) 0.061(3) Uani 1 d . .
O12 O -0.0222(9) 0.2450(6) 0.4419(6) 0.120(4) Uani 1 d . .
C12 C -0.0257(11) 0.2282(7) 0.3725(8) 0.074(4) Uani 1 d . .
O13 O -0.2282(8) 0.3087(4) 0.1562(7) 0.095(3) Uani 1 d . .
C13 C -0.1518(10) 0.2673(6) 0.1919(8) 0.062(3) Uani 1 d . .
O21 O 0.1321(8) 0.3909(4) 0.1115(5) 0.073(2) Uani 1 d . .
C21 C 0.1520(9) 0.3389(5) 0.1475(7) 0.047(2) Uani 1 d . .
O22 O 0.1826(7) 0.3280(4) 0.3803(4) 0.065(2) Uani 1 d . .
C22 C 0.1703(9) 0.2946(5) 0.3178(6) 0.045(2) Uani 1 d . .
O23 O 0.4793(7) 0.2642(4) 0.2980(6) 0.082(3) Uani 1 d . .
C23 C 0.3714(10) 0.2578(5) 0.2621(7) 0.052(3) Uani 1 d . .
O31 O 0.5477(7) 0.1896(5) 0.1472(6) 0.095(3) Uani 1 d . .
C31 C 0.4369(10) 0.1825(5) 0.1211(6) 0.054(3) Uani 1 d . .
O32 O 0.2055(8) 0.3053(4) -0.0350(5) 0.072(2) Uani 1 d . .
C32 C 0.2247(9) 0.2577(6) 0.0106(6) 0.045(2) Uani 1 d . .
O33 O 0.2915(11) 0.0852(5) -0.0740(6) 0.118(4) Uani 1 d . .
C33 C 0.2762(13) 0.1167(6) -0.0171(7) 0.072(4) Uani 1 d . .
O41 O -0.2506(8) 0.0848(5) 0.0650(6) 0.101(3) Uani 1 d . .
C41 C -0.1553(10) 0.1159(7) 0.0773(7) 0.063(3) Uani 1 d . .
O42 O -0.1226(8) 0.2992(4) -0.0145(6) 0.097(3) Uani 1 d . .
C42 C -0.0782(10) 0.2501(6) 0.0234(6) 0.060(3) Uani 1 d . .
O43 O -0.0096(9) 0.0803(5) -0.0790(5) 0.096(3) Uani 1 d . .
C43 C 0.0056(11) 0.1145(6) -0.0172(6) 0.063(3) Uani 1 d . .
C51 C 0.3712(9) 0.0359(5) 0.2154(6) 0.040(2) Uani 1 d . .
C52 C 0.4254(9) 0.0603(5) 0.3030(6) 0.045(2) Uani 1 d . .
H52 H 0.3850(9) 0.0963(5) 0.3249(6) 0.054 Uiso 1 calc R .
C53 C 0.5413(9) 0.0294(6) 0.3569(7) 0.055(3) Uani 1 d . .
H53 H 0.5767(9) 0.0448(6) 0.4154(7) 0.067 Uiso 1 calc R .
C54 C 0.6033(10) -0.0227(5) 0.3253(8) 0.058(3) Uani 1 d . .
H54 H 0.6796(10) -0.0429(5) 0.3624(8) 0.069 Uiso 1 calc R .
C55 C 0.5529(11) -0.0454(6) 0.2387(8) 0.065(3) Uani 1 d . .
H55 H 0.5960(11) -0.0798(6) 0.2161(8) 0.079 Uiso 1 calc R .
C56 C 0.4378(9) -0.0164(5) 0.1858(6) 0.049(2) Uani 1 d . .
H56 H 0.4033(9) -0.0328(5) 0.1276(6) 0.058 Uiso 1 calc R .
C57 C 0.2496(8) 0.0638(4) 0.1522(5) 0.038(2) Uani 1 d . .
H57 H 0.2054(8) 0.0271(4) 0.1097(5) 0.046 Uiso 1 calc R .
C58 C 0.1589(8) 0.1091(4) 0.1703(5) 0.034(2) Uani 1 d . .
C59 C 0.1638(7) 0.1460(4) 0.2511(5) 0.031(2) Uani 1 d . .
C60 C 0.1359(8) 0.1205(5) 0.3276(5) 0.036(2) Uani 1 d . .
H60 H 0.1948(8) 0.1418(5) 0.3817(5) 0.043 Uiso 1 calc R .
C61 C 0.1041(8) 0.0467(5) 0.3444(5) 0.034(2) Uani 1 d . .
C62 C 0.1367(9) 0.0229(6) 0.4319(6) 0.053(3) Uani 1 d . .
H62 H 0.1806(9) 0.0530(6) 0.4780(6) 0.064 Uiso 1 calc R .
C63 C 0.1052(11) -0.0443(6) 0.4513(7) 0.061(3) Uani 1 d . .
H63 H 0.1274(11) -0.0587(6) 0.5104(7) 0.074 Uiso 1 calc R .
C64 C 0.0423(11) -0.0902(6) 0.3858(8) 0.065(3) Uani 1 d . .
H64 H 0.0225(11) -0.1357(6) 0.4002(8) 0.078 Uiso 1 calc R .
C65 C 0.0081(10) -0.0691(5) 0.2982(7) 0.054(3) Uani 1 d . .
H65 H -0.0364(10) -0.0997(5) 0.2528(7) 0.065 Uiso 1 calc R .
C66 C 0.0416(10) -0.0008(5) 0.2788(6) 0.051(3) Uani 1 d . .
H66 H 0.0209(10) 0.0132(5) 0.2196(6) 0.061 Uiso 1 calc 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'
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
C11 Ru1 C12 88.6(5) . . ?
C11 Ru1 C13 94.7(4) . . ?
C12 Ru1 C13 97.3(5) . . ?
C11 Ru1 C60 92.0(4) . . ?
C12 Ru1 C60 86.6(4) . . ?
C13 Ru1 C60 172.3(4) . . ?
C11 Ru1 C59 113.5(4) . . ?
C12 Ru1 C59 113.9(4) . . ?
C13 Ru1 C59 137.4(4) . . ?
C60 Ru1 C59 35.4(3) . . ?
C11 Ru1 Ru2 156.3(3) . . ?
C12 Ru1 Ru2 110.5(3) . . ?
C13 Ru1 Ru2 96.6(3) . . ?
C60 Ru1 Ru2 75.8(2) . . ?
C59 Ru1 Ru2 46.5(2) . . ?
C11 Ru1 Ru4 100.6(3) . . ?
C12 Ru1 Ru4 170.5(3) . . ?
C13 Ru1 Ru4 84.4(3) . . ?
C60 Ru1 Ru4 90.7(2) . . ?
C59 Ru1 Ru4 60.3(2) . . ?
Ru2 Ru1 Ru4 60.05(3) . . ?
C22 Ru2 C23 89.0(4) . . ?
C22 Ru2 C21 91.2(4) . . ?
C23 Ru2 C21 97.8(4) . . ?
C22 Ru2 C59 98.1(4) . . ?
C23 Ru2 C59 99.7(4) . . ?
C21 Ru2 C59 160.3(3) . . ?
C22 Ru2 Ru1 69.4(3) . . ?
C23 Ru2 Ru1 141.7(3) . . ?
C21 Ru2 Ru1 113.4(3) . . ?
C59 Ru2 Ru1 55.2(2) . . ?
C22 Ru2 Ru4 129.9(3) . . ?
C23 Ru2 Ru4 137.8(3) . . ?
C21 Ru2 Ru4 97.1(3) . . ?
C59 Ru2 Ru4 63.6(2) . . ?
Ru1 Ru2 Ru4 61.90(3) . . ?
C22 Ru2 Ru3 169.5(3) . . ?
C23 Ru2 Ru3 81.8(3) . . ?
C21 Ru2 Ru3 95.0(3) . . ?
C59 Ru2 Ru3 78.6(2) . . ?
Ru1 Ru2 Ru3 115.39(3) . . ?
Ru4 Ru2 Ru3 57.72(3) . . ?
C31 Ru3 C33 89.1(5) . . ?
C31 Ru3 C32 94.7(4) . . ?
C33 Ru3 C32 93.3(4) . . ?
C31 Ru3 C58 116.8(3) . . ?
C33 Ru3 C58 114.0(4) . . ?
C32 Ru3 C58 137.3(3) . . ?
C31 Ru3 C57 96.3(4) . . ?
C33 Ru3 C57 87.5(4) . . ?
C32 Ru3 C57 169.1(3) . . ?
C58 Ru3 C57 34.6(3) . . ?
C31 Ru3 Ru4 157.3(3) . . ?
C33 Ru3 Ru4 111.7(4) . . ?
C32 Ru3 Ru4 93.2(3) . . ?
C58 Ru3 Ru4 47.3(2) . . ?
C57 Ru3 Ru4 76.5(2) . . ?
C31 Ru3 Ru2 98.9(3) . . ?
C33 Ru3 Ru2 172.0(4) . . ?
C32 Ru3 Ru2 86.5(3) . . ?
C58 Ru3 Ru2 62.0(2) . . ?
C57 Ru3 Ru2 91.2(2) . . ?
Ru4 Ru3 Ru2 60.37(3) . . ?
C41 Ru4 C43 86.8(5) . . ?
C41 Ru4 C42 96.9(5) . . ?
C43 Ru4 C42 95.7(4) . . ?
C41 Ru4 C58 109.3(4) . . ?
C43 Ru4 C58 93.9(4) . . ?
C42 Ru4 C58 152.6(4) . . ?
C41 Ru4 Ru3 152.4(4) . . ?
C43 Ru4 Ru3 72.8(3) . . ?
C42 Ru4 Ru3 103.4(3) . . ?
C58 Ru4 Ru3 55.4(2) . . ?
C41 Ru4 Ru2 137.4(3) . . ?
C43 Ru4 Ru2 134.4(4) . . ?
C42 Ru4 Ru2 90.1(3) . . ?
C58 Ru4 Ru2 65.2(2) . . ?
Ru3 Ru4 Ru2 61.91(3) . . ?
C41 Ru4 Ru1 79.3(3) . . ?
C43 Ru4 Ru1 161.8(4) . . ?
C42 Ru4 Ru1 97.7(3) . . ?
C58 Ru4 Ru1 79.8(2) . . ?
Ru3 Ru4 Ru1 115.71(3) . . ?
Ru2 Ru4 Ru1 58.05(3) . . ?
O11 C11 Ru1 178.0(11) . . ?
O12 C12 Ru1 178.7(13) . . ?
O13 C13 Ru1 176.1(11) . . ?
O21 C21 Ru2 177.8(9) . . ?
O22 C22 Ru2 167.0(9) . . ?
O23 C23 Ru2 173.2(9) . . ?
O31 C31 Ru3 179.8(8) . . ?
O32 C32 Ru3 174.5(9) . . ?
O33 C33 Ru3 178.2(12) . . ?
O41 C41 Ru4 174.4(10) . . ?
O42 C42 Ru4 178.2(11) . . ?
O43 C43 Ru4 169.8(11) . . ?
C56 C51 C52 117.8(8) . . ?
C56 C51 C57 118.0(8) . . ?
C52 C51 C57 124.2(8) . . ?
C53 C52 C51 119.0(9) . . ?
C54 C53 C52 121.4(10) . . ?
C53 C54 C55 119.9(10) . . ?
C56 C55 C54 119.1(10) . . ?
C55 C56 C51 122.8(9) . . ?
C58 C57 C51 127.7(8) . . ?
C58 C57 Ru3 72.4(5) . . ?
C51 C57 Ru3 119.3(6) . . ?
C57 C58 C59 130.0(8) . . ?
C57 C58 Ru4 131.4(6) . . ?
C59 C58 Ru4 96.9(6) . . ?
C57 C58 Ru3 73.0(5) . . ?
C59 C58 Ru3 113.8(5) . . ?
Ru4 C58 Ru3 77.3(3) . . ?
C60 C59 C58 129.0(7) . . ?
C60 C59 Ru2 129.2(6) . . ?
C58 C59 Ru2 100.8(5) . . ?
C60 C59 Ru1 71.5(5) . . ?
C58 C59 Ru1 116.8(5) . . ?
Ru2 C59 Ru1 78.2(3) . . ?
C59 C60 C61 126.7(7) . . ?
C59 C60 Ru1 73.1(5) . . ?
C61 C60 Ru1 119.7(5) . . ?
C66 C61 C62 116.8(8) . . ?
C66 C61 C60 124.3(7) . . ?
C62 C61 C60 118.9(8) . . ?
C63 C62 C61 121.1(10) . . ?
C64 C63 C62 121.3(10) . . ?
C63 C64 C65 119.7(10) . . ?
C64 C65 C66 118.6(10) . . ?
C61 C66 C65 122.3(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 C11 1.876(10) . ?
Ru1 C12 1.889(11) . ?
Ru1 C13 1.909(11) . ?
Ru1 C60 2.316(8) . ?
Ru1 C59 2.337(8) . ?
Ru1 Ru2 2.7848(12) . ?
Ru1 Ru4 2.8952(11) . ?
Ru2 C22 1.892(9) . ?
Ru2 C23 1.909(10) . ?
Ru2 C21 1.973(10) . ?
Ru2 C59 2.065(8) . ?
Ru2 Ru4 2.8440(11) . ?
Ru2 Ru3 2.8865(10) . ?
Ru3 C31 1.869(11) . ?
Ru3 C33 1.894(11) . ?
Ru3 C32 1.933(11) . ?
Ru3 C58 2.335(8) . ?
Ru3 C57 2.343(8) . ?
Ru3 Ru4 2.7662(13) . ?
Ru4 C41 1.894(11) . ?
Ru4 C43 1.899(11) . ?
Ru4 C42 1.950(11) . ?
Ru4 C58 2.083(9) . ?
O11 C11 1.121(11) . ?
O12 C12 1.131(12) . ?
O13 C13 1.150(12) . ?
O21 C21 1.123(11) . ?
O22 C22 1.143(10) . ?
O23 C23 1.130(11) . ?
O31 C31 1.142(11) . ?
O32 C32 1.130(11) . ?
O33 C33 1.131(12) . ?
O41 C41 1.145(11) . ?
O42 C42 1.126(11) . ?
O43 C43 1.139(11) . ?
C51 C56 1.383(12) . ?
C51 C52 1.403(11) . ?
C51 C57 1.476(11) . ?
C52 C53 1.401(12) . ?
C53 C54 1.367(13) . ?
C54 C55 1.376(14) . ?
C55 C56 1.375(13) . ?
C57 C58 1.391(11) . ?
C58 C59 1.441(11) . ?
C59 C60 1.414(11) . ?
C60 C61 1.478(12) . ?
C61 C66 1.379(12) . ?
C61 C62 1.391(11) . ?
C62 C63 1.371(14) . ?
C63 C64 1.360(14) . ?
C64 C65 1.376(14) . ?
C65 C66 1.399(12) . ?
