#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:35:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178572 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/82/4068213.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_4068213
loop_
_publ_author_name
'Adams, Richard D.'
'Kan, Yuwei'
'Zhang, Qiang'
'Hall, Michael B.'
'Trufan, Eszter'
_publ_section_title
;
 Bonding and Reactivity in the Electronically Unsaturated Hydrogen-Bridged
 Dimer [Ru3(CO)8(μ3-CMe)(μ-H)2(μ3-H)]2
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              50
_journal_paper_doi               10.1021/om2012375
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C20 H12 O16 Ru6'
_chemical_formula_weight         1114.72
_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                108.2640(10)
_cell_angle_beta                 105.7170(10)
_cell_angle_gamma                98.2020(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2723(4)
_cell_length_b                   8.5713(4)
_cell_length_c                   11.9281(6)
_cell_measurement_reflns_used    6864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.58
_cell_volume                     748.78(6)
_computing_cell_refinement       'SAINT+  V6.45 (Bruker, 2003)'
_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT+  V6.45'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11102
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    3.018
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                2513
_reflns_number_total             2640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2012375_si_002.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068213
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
Ru1 Ru 0.26554(3) 0.87192(3) 0.67869(2) 0.01550(8) Uani 1 1 d .
Ru2 Ru 0.63483(3) 0.95807(3) 0.79339(2) 0.01710(8) Uani 1 1 d .
Ru3 Ru 0.41193(3) 0.82355(3) 0.90748(2) 0.01427(8) Uani 1 1 d .
H1 H 0.453(5) 1.042(5) 0.736(4) 0.047(12) Uiso 1 1 d .
H2 H 0.267(5) 0.935(5) 0.829(4) 0.041(11) Uiso 1 1 d .
H3 H 0.587(4) 1.009(5) 0.938(3) 0.031(10) Uiso 1 1 d .
C1 C 0.4407(4) 0.7358(4) 0.7367(3) 0.0168(6) Uani 1 1 d .
C2 C 0.4452(4) 0.5584(4) 0.6693(3) 0.0238(7) Uani 1 1 d .
H2A H 0.5434 0.5321 0.7175 0.036 Uiso 1 1 calc R
H2B H 0.4545 0.5476 0.5888 0.036 Uiso 1 1 calc R
H2C H 0.3407 0.4814 0.6583 0.036 Uiso 1 1 calc R
C11 C 0.2744(4) 0.7959(4) 0.5109(3) 0.0206(7) Uani 1 1 d .
C12 C 0.0561(4) 0.7052(4) 0.6281(3) 0.0208(7) Uani 1 1 d .
C13 C 0.1503(4) 1.0580(4) 0.6668(3) 0.0222(7) Uani 1 1 d .
C21 C 0.6750(4) 0.8936(4) 0.6384(3) 0.0233(7) Uani 1 1 d .
C22 C 0.7644(4) 1.2037(5) 0.8529(3) 0.0255(7) Uani 1 1 d .
C23 C 0.8180(4) 0.8674(5) 0.8630(3) 0.0262(8) Uani 1 1 d .
C31 C 0.2271(4) 0.6382(4) 0.8655(3) 0.0210(7) Uani 1 1 d .
C32 C 0.5646(4) 0.7235(4) 0.9940(3) 0.0209(7) Uani 1 1 d .
O11 O 0.2825(3) 0.7464(3) 0.4132(2) 0.0285(5) Uani 1 1 d .
O12 O -0.0711(3) 0.6070(3) 0.5997(2) 0.0290(5) Uani 1 1 d .
O13 O 0.0855(3) 1.1617(3) 0.6554(2) 0.0331(6) Uani 1 1 d .
O21 O 0.6987(3) 0.8530(3) 0.5446(2) 0.0288(5) Uani 1 1 d .
O22 O 0.8302(4) 1.3403(3) 0.8804(2) 0.0441(7) Uani 1 1 d .
O23 O 0.9228(3) 0.8084(3) 0.9041(2) 0.0380(6) Uani 1 1 d .
O31 O 0.1136(3) 0.5214(3) 0.8316(2) 0.0278(5) Uani 1 1 d .
O32 O 0.6571(3) 0.6600(3) 1.0437(2) 0.0351(6) 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
C12 Ru1 C11 91.28(13) . .
C12 Ru1 C13 94.96(13) . .
C11 Ru1 C13 97.06(13) . .
C12 Ru1 C1 98.73(12) . .
C11 Ru1 C1 92.69(12) . .
C13 Ru1 C1 162.99(13) . .
C12 Ru1 Ru3 94.08(10) . .
C11 Ru1 Ru3 138.00(9) . .
C13 Ru1 Ru3 123.81(9) . .
C1 Ru1 Ru3 45.32(8) . .
C12 Ru1 Ru2 145.46(10) . .
C11 Ru1 Ru2 93.61(9) . .
C13 Ru1 Ru2 118.25(9) . .
C1 Ru1 Ru2 46.91(8) . .
Ru3 Ru1 Ru2 60.563(8) . .
C12 Ru1 H1 174.3(13) . .
C11 Ru1 H1 93.2(13) . .
C13 Ru1 H1 81.0(13) . .
C1 Ru1 H1 84.6(14) . .
Ru3 Ru1 H1 85.0(13) . .
Ru2 Ru1 H1 37.7(13) . .
C12 Ru1 H2 90.0(13) . .
C11 Ru1 H2 177.0(13) . .
C13 Ru1 H2 85.5(13) . .
C1 Ru1 H2 84.4(13) . .
Ru3 Ru1 H2 39.1(13) . .
Ru2 Ru1 H2 83.8(13) . .
H1 Ru1 H2 85.7(18) . .
C21 Ru2 C23 91.11(14) . .
C21 Ru2 C22 94.77(13) . .
C23 Ru2 C22 99.94(14) . .
C21 Ru2 C1 93.33(13) . .
C23 Ru2 C1 94.45(13) . .
C22 Ru2 C1 163.32(13) . .
C21 Ru2 Ru1 93.75(9) . .
C23 Ru2 Ru1 141.15(10) . .
C22 Ru2 Ru1 117.97(10) . .
C1 Ru2 Ru1 46.82(9) . .
C21 Ru2 Ru3 138.09(10) . .
C23 Ru2 Ru3 92.43(10) . .
C22 Ru2 Ru3 125.53(9) . .
C1 Ru2 Ru3 44.77(8) . .
Ru1 Ru2 Ru3 59.538(8) . .
C21 Ru2 H1 92.9(13) . .
C23 Ru2 H1 175.6(12) . .
C22 Ru2 H1 81.5(12) . .
C1 Ru2 H1 83.5(13) . .
Ru1 Ru2 H1 36.7(12) . .
Ru3 Ru2 H1 83.4(12) . .
C21 Ru2 H3 176.7(11) . .
C23 Ru2 H3 89.3(11) . .
C22 Ru2 H3 88.4(12) . .
C1 Ru2 H3 83.4(11) . .
Ru1 Ru2 H3 83.9(11) . .
Ru3 Ru2 H3 38.6(11) . .
H1 Ru2 H3 86.6(17) . .
C31 Ru3 C32 90.11(13) . .
C31 Ru3 C1 93.06(13) . .
C32 Ru3 C1 100.03(13) . .
C31 Ru3 Ru1 92.29(10) . .
C32 Ru3 Ru1 147.13(10) . .
C1 Ru3 Ru1 47.12(9) . .
C31 Ru3 Ru2 139.57(10) . .
C32 Ru3 Ru2 98.84(9) . .
C1 Ru3 Ru2 46.62(8) . .
Ru1 Ru3 Ru2 59.899(9) . .
C31 Ru3 Ru3 142.78(10) . 2_677
C32 Ru3 Ru3 93.98(10) . 2_677
C1 Ru3 Ru3 122.40(9) . 2_677
Ru1 Ru3 Ru3 103.511(12) . 2_677
Ru2 Ru3 Ru3 76.179(11) . 2_677
C31 Ru3 H2 92.6(12) . .
C32 Ru3 H2 176.7(12) . .
C1 Ru3 H2 81.8(12) . .
Ru1 Ru3 H2 34.7(12) . .
Ru2 Ru3 H2 80.3(11) . .
Ru3 Ru3 H2 82.7(12) 2_677 .
C31 Ru3 H3 175.8(11) . .
C32 Ru3 H3 93.5(11) . .
C1 Ru3 H3 84.2(11) . .
Ru1 Ru3 H3 83.5(11) . .
Ru2 Ru3 H3 37.5(11) . .
Ru3 Ru3 H3 39.1(11) 2_677 .
H2 Ru3 H3 83.9(17) . .
C2 C1 Ru3 125.4(2) . .
C2 C1 Ru1 128.3(2) . .
Ru3 C1 Ru1 87.56(12) . .
C2 C1 Ru2 127.3(2) . .
Ru3 C1 Ru2 88.61(12) . .
Ru1 C1 Ru2 86.27(12) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O11 C11 Ru1 177.3(3) . .
O12 C12 Ru1 178.5(3) . .
O13 C13 Ru1 177.3(3) . .
O21 C21 Ru2 179.3(3) . .
O22 C22 Ru2 176.3(3) . .
O23 C23 Ru2 177.5(3) . .
O31 C31 Ru3 175.4(3) . .
O32 C32 Ru3 178.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C12 1.896(3) .
Ru1 C11 1.927(3) .
Ru1 C13 1.993(3) .
Ru1 C1 2.094(3) .
Ru1 Ru3 2.8544(4) .
Ru1 Ru2 2.8650(3) .
Ru1 H1 1.78(4) .
Ru1 H2 1.69(4) .
Ru2 C21 1.892(4) .
Ru2 C23 1.910(4) .
Ru2 C22 2.023(4) .
Ru2 C1 2.097(3) .
Ru2 Ru3 2.8840(3) .
Ru2 H1 1.82(4) .
Ru2 H3 1.81(3) .
Ru3 C31 1.872(3) .
Ru3 C32 1.885(3) .
Ru3 C1 2.032(3) .
Ru3 Ru3 2.9932(5) 2_677
Ru3 H2 1.88(4) .
Ru3 H3 1.85(4) .
C1 C2 1.492(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C11 O11 1.132(4) .
C12 O12 1.143(4) .
C13 O13 1.126(4) .
C21 O21 1.142(4) .
C22 O22 1.120(4) .
C23 O23 1.139(4) .
C31 O31 1.149(4) .
C32 O32 1.144(4) .
