#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:15:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010200.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_7010200
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            'C18 H8 O12 Ru4'
_chemical_formula_weight         820.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 111.640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.257(3)
_cell_length_b                   9.861(2)
_cell_length_c                   19.176(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     2330.1(8)
_computing_cell_refinement
'Rigaku AFC7R diffractometer control software'
_computing_data_collection
'Rigaku AFC7R diffractometer control software'
_computing_data_reduction
'Rigaku AFC7R diffractometer control 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 AFC7R four-circle diffractometer'
_diffrn_measurement_method       'Omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2788
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Maroon
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    'riding atoms/rigid methyl groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.691
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          0.0356
_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)+(0.0558P)²+3.3881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1709
_refine_ls_wR_factor_obs         0.0946
_reflns_number_observed          2141
_reflns_number_total             2675
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006810l.txt
_cod_data_source_block           pr9608
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+3.3881P] 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^)+(0.0558P)^2^+3.3881P] 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      C2/c
_cod_database_code               7010200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 -0.12241(4) 0.49971(4) 0.12525(2) 0.04395(14) Uani 1 d . .
Ru2 Ru -0.09005(3) 0.57260(4) 0.27195(2) 0.03914(13) Uani 1 d . .
C1 C -0.2709(6) 0.4554(7) 0.0657(4) 0.064(2) Uani 1 d . .
O1 O -0.3585(5) 0.4318(7) 0.0307(3) 0.098(2) Uani 1 d . .
C2 C -0.1238(5) 0.6763(6) 0.0829(3) 0.0575(15) Uani 1 d . .
O2 O -0.1308(5) 0.7784(6) 0.0547(3) 0.093(2) Uani 1 d . .
C3 C -0.0720(6) 0.4122(7) 0.0579(4) 0.061(2) Uani 1 d . .
O3 O -0.0410(5) 0.3567(6) 0.0180(3) 0.089(2) Uani 1 d . .
C4 C -0.2303(5) 0.6126(6) 0.2007(3) 0.0519(13) Uani 1 d . .
O4 O -0.3181(4) 0.6475(6) 0.1720(3) 0.0766(14) Uani 1 d . .
C5 C -0.1502(5) 0.5034(6) 0.3404(4) 0.0569(15) Uani 1 d . .
O5 O -0.1906(5) 0.4593(7) 0.3780(3) 0.091(2) Uani 1 d . .
C6 C -0.0752(5) 0.7639(6) 0.3003(4) 0.0565(14) Uani 1 d . .
O6 O -0.0704(5) 0.8762(5) 0.3117(4) 0.094(2) Uani 1 d . .
C7 C -0.0909(5) 0.1674(6) 0.1587(4) 0.060(2) Uani 1 d . .
H7A H -0.1391(22) 0.1476(26) 0.1084(10) 0.089 Uiso 1 calc R .
H7B H -0.0913(36) 0.0933(11) 0.1910(15) 0.089 Uiso 1 calc R .
H7C H -0.0187(15) 0.1803(17) 0.1595(25) 0.089 Uiso 1 calc R .
C8 C -0.1277(4) 0.2942(5) 0.1854(3) 0.0452(11) Uani 1 d . .
H8 H -0.2017(4) 0.3129(5) 0.1674(3) 0.054 Uiso 1 calc R .
C9 C -0.0579(4) 0.3859(5) 0.2356(3) 0.0381(10) Uani 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
C3 Ru1 C2 94.4(3) . . ?
C3 Ru1 C1 91.9(3) . . ?
C2 Ru1 C1 96.1(3) . . ?
C3 Ru1 C9 107.9(2) . . ?
C2 Ru1 C9 141.8(2) . . ?
C1 Ru1 C9 113.1(2) . . ?
C3 Ru1 C8 91.4(2) . . ?
C2 Ru1 C8 174.2(2) . . ?
C1 Ru1 C8 83.5(2) . . ?
C9 Ru1 C8 35.1(2) . . ?
C3 Ru1 Ru2 149.0(2) . . ?
C2 Ru1 Ru2 99.6(2) . . ?
C1 Ru1 Ru2 113.7(2) . . ?
C9 Ru1 Ru2 47.05(12) . . ?
C8 Ru1 Ru2 75.34(13) . . ?
C3 Ru1 Ru2 94.6(2) . 2 ?
C2 Ru1 Ru2 85.2(2) . 2 ?
C1 Ru1 Ru2 173.3(2) . 2 ?
C9 Ru1 Ru2 62.99(12) . 2 ?
C8 Ru1 Ru2 94.50(14) . 2 ?
Ru2 Ru1 Ru2 59.60(2) . 2 ?
C5 Ru2 C4 91.3(3) . . ?
C5 Ru2 C6 100.3(3) . . ?
C4 Ru2 C6 88.3(3) . . ?
C5 Ru2 C9 96.0(2) . . ?
C4 Ru2 C9 102.2(2) . . ?
C6 Ru2 C9 160.4(2) . . ?
C5 Ru2 Ru1 131.3(2) . . ?
C4 Ru2 Ru1 65.2(2) . . ?
C6 Ru2 Ru1 119.6(2) . . ?
C9 Ru2 Ru1 53.33(14) . . ?
C5 Ru2 Ru2 145.9(2) . 2 ?
C4 Ru2 Ru2 120.0(2) . 2 ?
C6 Ru2 Ru2 94.3(2) . 2 ?
C9 Ru2 Ru2 66.14(13) . 2 ?
Ru1 Ru2 Ru2 61.82(2) . 2 ?
C5 Ru2 Ru1 89.5(2) . 2 ?
C4 Ru2 Ru1 176.9(2) . 2 ?
C6 Ru2 Ru1 94.5(2) . 2 ?
C9 Ru2 Ru1 74.72(15) . 2 ?
Ru1 Ru2 Ru1 112.11(2) . 2 ?
Ru2 Ru2 Ru1 58.58(2) 2 2 ?
O1 C1 Ru1 178.7(7) . . ?
O2 C2 Ru1 175.7(6) . . ?
O3 C3 Ru1 178.6(6) . . ?
O4 C4 Ru2 164.4(6) . . ?
O5 C5 Ru2 176.2(7) . . ?
O6 C6 Ru2 175.3(7) . . ?
C9 C8 C7 124.0(5) . . ?
C9 C8 Ru1 69.3(3) . . ?
C7 C8 Ru1 118.6(4) . . ?
C8 C9 C9 127.8(4) . 2 ?
C8 C9 Ru2 130.0(4) . . ?
C9 C9 Ru2 101.3(2) 2 . ?
C8 C9 Ru1 75.5(3) . . ?
C9 C9 Ru1 110.0(4) 2 . ?
Ru2 C9 Ru1 79.6(2) . . ?
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 1.869(6) . ?
Ru1 C2 1.918(6) . ?
Ru1 C1 1.927(7) . ?
Ru1 C9 2.266(5) . ?
Ru1 C8 2.346(5) . ?
Ru1 Ru2 2.7793(7) . ?
Ru1 Ru2 2.8706(8) 2 ?
Ru2 C5 1.896(6) . ?
Ru2 C4 1.899(6) . ?
Ru2 C6 1.953(6) . ?
Ru2 C9 2.068(5) . ?
Ru2 Ru2 2.8092(9) 2 ?
Ru2 Ru1 2.8706(8) 2 ?
C1 O1 1.130(8) . ?
C2 O2 1.131(7) . ?
C3 O3 1.135(7) . ?
C4 O4 1.141(7) . ?
C5 O5 1.131(7) . ?
C6 O6 1.126(7) . ?
C7 C8 1.500(8) . ?
C8 C9 1.394(7) . ?
C9 C9 1.427(10) 2 ?
