#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003528
loop_
_publ_author_name
'Capparelli, M. V.'
'De Sanctis, Y.'
'Arce, A. J.'
_publ_section_title
;Hexacarbonyl-1κ⁴C,2κ²C-[μ-1κC⁶:2(η⁵)-6-methylfulvene]diruthenium(Ru---Ru),
 [Ru₂(C₅H₄CHCH₃)(CO)₆]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1118
_journal_page_last               1120
_journal_paper_doi               10.1107/S0108270194012928
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H8 O6 Ru2'
_chemical_formula_weight         462.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 103.23(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.256(2)
_cell_length_b                   8.644(3)
_cell_length_c                   13.484(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      38.4
_cell_measurement_theta_min      32.4
_cell_volume                     1504.1(6)
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3848
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -8.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_description       prism
_exptl_crystal_F_000             888.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.962
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/esd_max         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0367
_reflns_number_observed          2061
_reflns_number_total             3696
_reflns_observed_criterion       '[I > 2\s(I)]'
_cod_data_source_file            bk1081.cif
_cod_data_source_block           Ru2
_cod_original_cell_volume        1504.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003528
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_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_calc_flag
Ru(1) 0.18259(5) 0.01135(7) -0.11478(4) 0.0426(2) Uani ?
Ru(2) 0.32005(5) -0.11145(7) -0.22340(4) 0.0413(2) Uani ?
O(11) 0.0543(5) 0.1981(8) 0.0019(5) 0.101(3) Uani ?
O(12) 0.0133(6) -0.0323(10) -0.3099(6) 0.126(3) Uani ?
O(13) 0.3751(5) 0.0444(7) 0.0590(4) 0.080(2) Uani ?
O(14) 0.1528(5) -0.3192(7) -0.0403(5) 0.074(2) Uani ?
O(21) 0.1845(6) -0.3778(7) -0.3179(5) 0.093(3) Uani ?
O(22) 0.4429(4) -0.3056(6) -0.0524(4) 0.068(2) Uani ?
C(1) 0.2999(6) 0.1464(8) -0.2432(5) 0.046(2) Uani ?
C(2) 0.2731(7) 0.0726(9) -0.3396(6) 0.058(3) Uani ?
C(3) 0.3623(8) -0.003(1) -0.3585(6) 0.068(3) Uani ?
C(4) 0.4449(7) 0.020(1) -0.2742(7) 0.070(3) Uani ?
C(5) 0.4082(6) 0.1116(9) -0.2013(5) 0.050(2) Uani ?
C(6) 0.2287(6) 0.2216(9) -0.1899(6) 0.053(3) Uani ?
C(7) 0.2752(8) 0.3528(9) -0.1197(7) 0.078(3) Uani ?
C(11) 0.1010(7) 0.1309(10) -0.0448(7) 0.066(3) Uani ?
C(12) 0.0758(7) -0.018(1) -0.2389(7) 0.072(3) Uani ?
C(13) 0.3044(6) 0.0346(9) -0.0061(6) 0.052(3) Uani ?
C(14) 0.1619(6) -0.1992(9) -0.0686(6) 0.051(3) Uani ?
C(21) 0.2368(7) -0.2774(9) -0.2796(6) 0.060(3) Uani ?
C(22) 0.3953(6) -0.2336(8) -0.1166(6) 0.045(2) Uani ?
H(2) 0.2057 0.0735 -0.3848 0.05(2) Uiso calc
H(3) 0.3653 -0.0601 -0.4188 0.07(2) Uiso calc
H(4) 0.5142 -0.0184 -0.2666 0.06(2) Uiso calc
H(5) 0.4483 0.1442 -0.1360 0.05(2) Uiso calc
H(6) 0.1697 0.2594 -0.2391 0.05(2) Uiso calc
H(71) 0.2935 0.4361 -0.1593 0.12(1) Uiso calc
H(72) 0.3359 0.3168 -0.0721 0.242(8) Uiso calc
H(73) 0.2253 0.3888 -0.0833 0.17(1) Uiso calc
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C 'International Tables for X-ray Crystallography (1974, Vol. IV)' 0.003 0.0
H 'International Tables for X-ray Crystallography (1974, Vol. IV)' 0.000 0.0
O 'International Tables for X-ray Crystallography (1974, Vol. IV)' 0.011 0.0
Ru 'International Tables for X-ray Crystallography (1974, Vol. IV)' -1.259 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 -1
0 1 -1
-1 1 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Ru(2) Ru(1) C(6) 78.0(2) yes
Ru(2) Ru(1) C(11) 169.2(3) yes
Ru(2) Ru(1) C(12) 86.2(3) yes
Ru(2) Ru(1) C(13) 84.5(2) yes
Ru(2) Ru(1) C(14) 88.2(2) yes
C(6) Ru(1) C(11) 91.7(3) yes
C(6) Ru(1) C(12) 86.3(3) yes
C(6) Ru(1) C(13) 89.5(3) yes
C(6) Ru(1) C(14) 166.2(3) yes
C(11) Ru(1) C(12) 96.5(4) yes
C(11) Ru(1) C(13) 92.2(3) yes
C(11) Ru(1) C(14) 102.1(3) yes
C(12) Ru(1) C(13) 170.4(3) yes
C(12) Ru(1) C(14) 91.5(4) yes
C(13) Ru(1) C(14) 90.5(3) yes
Ru(1) Ru(2) C(1) 67.2(2) yes
Ru(1) Ru(2) C(2) 89.2(2) no
Ru(1) Ru(2) C(3) 125.7(2) no
Ru(1) Ru(2) C(4) 125.7(2) no
Ru(1) Ru(2) C(5) 89.2(2) no
Ru(1) Ru(2) C(21) 96.3(3) yes
Ru(1) Ru(2) C(22) 96.2(2) yes
C(1) Ru(2) C(2) 36.9(2) no
C(1) Ru(2) C(3) 62.1(3) no
C(1) Ru(2) C(4) 62.4(3) no
C(1) Ru(2) C(5) 37.6(3) no
C(1) Ru(2) C(21) 132.1(3) no
C(1) Ru(2) C(22) 132.4(3) no
C(2) Ru(2) C(3) 37.3(3) no
C(2) Ru(2) C(4) 61.8(3) no
C(2) Ru(2) C(5) 62.0(3) no
C(2) Ru(2) C(21) 102.8(3) no
C(2) Ru(2) C(22) 163.4(3) no
C(3) Ru(2) C(4) 36.5(3) no
C(3) Ru(2) C(5) 61.7(3) no
C(3) Ru(2) C(21) 103.2(3) no
C(3) Ru(2) C(22) 132.3(3) no
C(4) Ru(2) C(5) 37.2(3) no
C(4) Ru(2) C(21) 132.6(3) no
C(4) Ru(2) C(22) 102.7(3) no
C(5) Ru(2) C(21) 163.8(3) no
C(5) Ru(2) C(22) 102.3(3) no
C(21) Ru(2) C(22) 92.3(3) yes
Ru(2) C(1) C(2) 70.2(4) no
Ru(2) C(1) C(5) 70.6(4) no
Ru(2) C(1) C(6) 116.9(5) yes
C(2) C(1) C(5) 106.4(7) no
C(2) C(1) C(6) 126.5(7) no
C(5) C(1) C(6) 126.4(7) no
Ru(2) C(2) C(1) 72.8(4) no
Ru(2) C(2) C(3) 71.8(4) no
C(1) C(2) C(3) 109.0(7) no
Ru(2) C(3) C(2) 70.9(4) no
Ru(2) C(3) C(4) 72.2(4) no
C(2) C(3) C(4) 108.4(7) no
Ru(2) C(4) C(3) 71.4(5) no
Ru(2) C(4) C(5) 71.3(4) no
C(3) C(4) C(5) 108.1(8) no
Ru(2) C(5) C(1) 71.7(4) no
Ru(2) C(5) C(4) 71.5(5) no
C(1) C(5) C(4) 108.0(7) no
Ru(1) C(6) C(1) 97.8(4) yes
Ru(1) C(6) C(7) 116.1(5) no
C(1) C(6) C(7) 115.1(7) no
Ru(1) C(11) O(11) 176.3(9) no
Ru(1) C(12) O(12) 178.7(9) no
Ru(1) C(13) O(13) 178.0(7) no
Ru(1) C(14) O(14) 177.9(8) no
Ru(2) C(21) O(21) 177.5(7) no
Ru(2) C(22) O(22) 178.3(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Ru(2) 2.7954(8) yes
Ru(1) C(6) 2.232(8) yes
Ru(1) C(11) 1.896(8) no
Ru(1) C(12) 1.945(9) no
Ru(1) C(13) 1.926(8) no
Ru(1) C(14) 1.963(8) no
Ru(2) C(1) 2.253(7) yes
Ru(2) C(2) 2.219(7) yes
Ru(2) C(3) 2.231(7) yes
Ru(2) C(4) 2.241(8) yes
Ru(2) C(5) 2.239(7) yes
Ru(2) C(21) 1.862(9) no
Ru(2) C(22) 1.878(8) no
O(11) C(11) 1.139(9) no
O(12) C(12) 1.120(9) no
O(13) C(13) 1.131(8) no
O(14) C(14) 1.121(8) no
O(21) C(21) 1.157(9) no
O(22) C(22) 1.134(8) no
C(1) C(2) 1.417(9) yes
C(1) C(5) 1.449(9) yes
C(1) C(6) 1.464(9) yes
C(2) C(3) 1.420(10) yes
C(3) C(4) 1.400(10) yes
C(4) C(5) 1.430(10) yes
C(6) C(7) 1.520(10) no
