#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009727.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_7009727
loop_
_publ_author_name
'King, Philip J.'
'Knox, Selby A. R.'
'McCormick, Gillian J.'
'Orpen, A. Guy'
_publ_section_title
;
 Synthesis and reactivity of dimetallacyclopentenone complexes
 [Ru2(CO)(μ-CO){μ-C(O)CR1CR2}(η-C5H5)2] (R1 = Me or
 Ph; R2 = CO2Me)
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2975
_journal_paper_doi               10.1039/b003156i
_journal_year                    2000
_chemical_formula_sum            'C23 H18 O5 Ru2'
_chemical_formula_weight         576.51
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.461(5)
_cell_length_b                   9.755(4)
_cell_length_c                   15.217(5)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      7.4
_cell_volume                     2020.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens R3/mV'
_diffrn_measurement_method       'ω 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5029
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Parameters determined using XEMP (Siemens AXS Inc.) software with
 420 Psi-scan data and an elipsoidal model of crystal shape.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0241
_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)+(0.0270P)²+1.4140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                4468
_reflns_number_total             4852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003156i.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009727
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.777791(13) 0.010956(18) 0.113739(12) 0.02874(6) Uani 1 1 d . . .
Ru2 Ru 0.735538(13) 0.253108(17) 0.005785(12) 0.02905(6) Uani 1 1 d . . .
O1 O 0.57222(17) 0.0741(3) 0.1061(2) 0.0678(7) Uani 1 1 d . . .
O2 O 0.87844(19) 0.4024(3) 0.16794(16) 0.0716(7) Uani 1 1 d . . .
O3 O 0.66531(19) -0.2431(2) 0.05965(15) 0.0572(6) Uani 1 1 d . . .
O4 O 1.00577(16) 0.1812(4) 0.10385(18) 0.0870(10) Uani 1 1 d . . .
O5 O 0.99102(14) 0.2950(2) -0.02559(15) 0.0515(5) Uani 1 1 d . . .
C1 C 0.6500(2) 0.0603(3) 0.10348(19) 0.0411(5) Uani 1 1 d . . .
C2 C 0.8265(2) 0.3379(3) 0.10832(19) 0.0434(6) Uani 1 1 d . . .
C3 C 0.69844(18) -0.1456(2) 0.03079(17) 0.0353(5) Uani 1 1 d . . .
C4 C 0.68403(16) -0.1310(2) -0.07065(16) 0.0310(4) Uani 1 1 d . . .
C5 C 0.62350(19) -0.2174(3) -0.13890(19) 0.0391(5) Uani 1 1 d . . .
H5A H 0.5877 -0.2864 -0.1229 0.045(8) Uiso 1 1 calc R . .
C6 C 0.6174(2) -0.1992(3) -0.23087(19) 0.0458(6) Uani 1 1 d . . .
H6A H 0.5765 -0.2552 -0.2773 0.073(12) Uiso 1 1 calc R . .
C7 C 0.6720(2) -0.0979(3) -0.25353(19) 0.0476(6) Uani 1 1 d . . .
H7A H 0.6683 -0.0873 -0.3154 0.062(10) Uiso 1 1 calc R . .
C8 C 0.7322(2) -0.0117(3) -0.18605(18) 0.0410(6) Uani 1 1 d . . .
H8A H 0.7694 0.0550 -0.2024 0.036(7) Uiso 1 1 calc R . .
C9 C 0.73674(16) -0.0253(2) -0.09290(16) 0.0294(4) Uani 1 1 d . . .
C10 C 0.79545(15) 0.0613(2) -0.01225(15) 0.0277(4) Uani 1 1 d . . .
C11 C 0.85694(16) 0.1648(2) -0.03085(16) 0.0317(4) Uani 1 1 d . . .
H11A H 0.8456 0.1731 -0.0979 0.038(7) Uiso 1 1 calc R . .
C12 C 0.95687(18) 0.2100(3) 0.02554(18) 0.0390(5) Uani 1 1 d . . .
C13 C 1.0881(2) 0.3498(4) 0.0192(3) 0.0639(9) Uani 1 1 d . . .
H13A H 1.1050 0.4089 -0.0235 0.110(17) Uiso 1 1 calc R . .
H13B H 1.1346 0.2759 0.0374 0.093(15) Uiso 1 1 calc R . .
H13C H 1.0894 0.4011 0.0735 0.087(14) Uiso 1 1 calc R . .
C14 C 0.9155(3) 0.0722(4) 0.2376(2) 0.0685(11) Uani 1 1 d . . .
H14A H 0.9479 0.1619 0.2469 0.059(9) Uiso 1 1 calc R . .
C15 C 0.8401(3) 0.0325(4) 0.27078(19) 0.0637(9) Uani 1 1 d . . .
H15A H 0.8124 0.0888 0.3091 0.062(10) Uiso 1 1 calc R . .
C16 C 0.8164(2) -0.1078(3) 0.24605(19) 0.0517(7) Uani 1 1 d . . .
H16A H 0.7720 -0.1658 0.2663 0.062(10) Uiso 1 1 calc R . .
C17 C 0.8787(2) -0.1513(3) 0.1970(2) 0.0522(7) Uani 1 1 d . . .
H17A H 0.8836 -0.2452 0.1760 0.066(11) Uiso 1 1 calc R . .
C18 C 0.9382(2) -0.0401(4) 0.1904(2) 0.0632(9) Uani 1 1 d . . .
H18A H 0.9904 -0.0429 0.1628 0.075(12) Uiso 1 1 calc R . .
C19 C 0.6707(2) 0.4187(3) -0.0964(2) 0.0505(7) Uani 1 1 d . . .
H19A H 0.7072 0.4880 -0.1181 0.066(11) Uiso 1 1 calc R . .
C20 C 0.6344(2) 0.4336(3) -0.0227(2) 0.0554(7) Uani 1 1 d . . .
H20A H 0.6426 0.5147 0.0172 0.090(14) Uiso 1 1 calc R . .
C21 C 0.5793(2) 0.3179(4) -0.0192(3) 0.0659(10) Uani 1 1 d . . .
H21A H 0.5423 0.3035 0.0234 0.110(16) Uiso 1 1 calc R . .
C22 C 0.5808(2) 0.2292(3) -0.0923(3) 0.0700(12) Uani 1 1 d . . .
H22A H 0.5446 0.1429 -0.1100 0.087(13) Uiso 1 1 calc R . .
C23 C 0.6370(2) 0.2931(4) -0.1393(2) 0.0572(8) Uani 1 1 d . . .
H23B H 0.6468 0.2588 -0.1961 0.087(14) Uiso 1 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
C1 Ru1 C3 79.02(11) . . ?
C1 Ru1 C10 106.80(10) . . ?
C3 Ru1 C10 80.03(9) . . ?
C1 Ru1 C16 98.58(12) . . ?
C3 Ru1 C16 94.92(11) . . ?
C10 Ru1 C16 152.51(10) . . ?
C1 Ru1 C17 132.01(12) . . ?
C3 Ru1 C17 86.79(12) . . ?
C10 Ru1 C17 115.53(10) . . ?
C16 Ru1 C17 36.99(11) . . ?
C1 Ru1 C15 95.41(14) . . ?
C3 Ru1 C15 130.96(12) . . ?
C10 Ru1 C15 145.53(12) . . ?
C16 Ru1 C15 37.17(12) . . ?
C17 Ru1 C15 61.03(13) . . ?
C1 Ru1 C18 155.63(13) . . ?
C3 Ru1 C18 114.32(13) . . ?
C10 Ru1 C18 95.91(11) . . ?
C16 Ru1 C18 61.35(12) . . ?
C17 Ru1 C18 36.47(12) . . ?
C15 Ru1 C18 60.30(15) . . ?
C1 Ru1 C14 123.94(15) . . ?
C3 Ru1 C14 146.88(12) . . ?
C10 Ru1 C14 110.56(12) . . ?
C16 Ru1 C14 60.82(13) . . ?
C17 Ru1 C14 60.18(13) . . ?
C15 Ru1 C14 35.70(14) . . ?
C18 Ru1 C14 35.77(14) . . ?
C1 Ru1 Ru2 73.84(8) . . ?
C3 Ru1 Ru2 107.27(7) . . ?
C10 Ru1 Ru2 48.32(6) . . ?
C16 Ru1 Ru2 154.30(9) . . ?
C17 Ru1 Ru2 153.42(8) . . ?
C15 Ru1 Ru2 117.89(9) . . ?
C18 Ru1 Ru2 117.69(9) . . ?
C14 Ru1 Ru2 102.47(9) . . ?
C2 Ru2 C10 107.28(11) . . ?
C2 Ru2 C11 89.30(11) . . ?
C10 Ru2 C11 38.88(8) . . ?
C2 Ru2 C19 105.99(12) . . ?
C10 Ru2 C19 130.31(10) . . ?
C11 Ru2 C19 107.06(10) . . ?
C2 Ru2 C23 142.17(13) . . ?
C10 Ru2 C23 100.34(10) . . ?
C11 Ru2 C23 96.68(11) . . ?
C19 Ru2 C23 36.67(12) . . ?
C2 Ru2 C20 92.49(13) . . ?
C10 Ru2 C20 160.02(11) . . ?
C11 Ru2 C20 142.06(11) . . ?
C19 Ru2 C20 36.56(12) . . ?
C23 Ru2 C20 60.71(12) . . ?
C2 Ru2 C22 150.20(14) . . ?
C10 Ru2 C22 100.48(11) . . ?
C11 Ru2 C22 119.67(14) . . ?
C19 Ru2 C22 61.24(12) . . ?
C23 Ru2 C22 36.48(14) . . ?
C20 Ru2 C22 60.82(13) . . ?
C2 Ru2 C21 113.69(15) . . ?
C10 Ru2 C21 131.08(12) . . ?
C11 Ru2 C21 155.85(13) . . ?
C19 Ru2 C21 60.97(12) . . ?
C23 Ru2 C21 60.82(14) . . ?
C20 Ru2 C21 36.16(13) . . ?
C22 Ru2 C21 36.70(15) . . ?
C2 Ru2 Ru1 86.07(9) . . ?
C10 Ru2 Ru1 47.07(6) . . ?
C11 Ru2 Ru1 77.56(6) . . ?
C19 Ru2 Ru1 166.93(8) . . ?
C23 Ru2 Ru1 131.72(10) . . ?
C20 Ru2 Ru1 140.38(9) . . ?
C22 Ru2 Ru1 105.75(9) . . ?
C21 Ru2 Ru1 109.92(9) . . ?
C12 O5 C13 116.5(2) . . ?
O1 C1 Ru1 169.5(2) . . ?
O2 C2 Ru2 173.2(3) . . ?
O3 C3 C4 121.0(2) . . ?
O3 C3 Ru1 124.4(2) . . ?
C4 C3 Ru1 114.57(16) . . ?
C9 C4 C5 121.7(2) . . ?
C9 C4 C3 115.2(2) . . ?
C5 C4 C3 123.1(2) . . ?
C6 C5 C4 119.1(2) . . ?
C7 C6 C5 119.9(2) . . ?
C6 C7 C8 121.3(2) . . ?
C7 C8 C9 119.7(2) . . ?
C4 C9 C8 118.3(2) . . ?
C4 C9 C10 115.2(2) . . ?
C8 C9 C10 126.5(2) . . ?
C11 C10 C9 116.96(19) . . ?
C11 C10 Ru1 128.75(16) . . ?
C9 C10 Ru1 114.27(15) . . ?
C11 C10 Ru2 73.26(13) . . ?
C9 C10 Ru2 117.49(15) . . ?
Ru1 C10 Ru2 84.61(8) . . ?
C10 C11 C12 130.2(2) . . ?
C10 C11 Ru2 67.86(12) . . ?
C12 C11 Ru2 116.48(17) . . ?
O4 C12 O5 120.9(2) . . ?
O4 C12 C11 129.9(2) . . ?
O5 C12 C11 109.1(2) . . ?
C15 C14 C18 108.2(3) . . ?
C15 C14 Ru1 70.20(17) . . ?
C18 C14 Ru1 70.61(17) . . ?
C14 C15 C16 108.4(3) . . ?
C14 C15 Ru1 74.10(17) . . ?
C16 C15 Ru1 70.02(15) . . ?
C17 C16 C15 106.7(3) . . ?
C17 C16 Ru1 71.88(15) . . ?
C15 C16 Ru1 72.80(16) . . ?
C18 C17 C16 108.6(3) . . ?
C18 C17 Ru1 73.24(17) . . ?
C16 C17 Ru1 71.14(16) . . ?
C14 C18 C17 108.0(3) . . ?
C14 C18 Ru1 73.62(18) . . ?
C17 C18 Ru1 70.29(16) . . ?
C23 C19 C20 107.5(3) . . ?
C23 C19 Ru2 71.77(16) . . ?
C20 C19 Ru2 72.39(16) . . ?
C21 C20 C19 108.8(3) . . ?
C21 C20 Ru2 72.54(17) . . ?
C19 C20 Ru2 71.05(16) . . ?
C20 C21 C22 107.7(3) . . ?
C20 C21 Ru2 71.29(17) . . ?
C22 C21 Ru2 71.36(17) . . ?
C23 C22 C21 107.2(3) . . ?
C23 C22 Ru2 70.87(17) . . ?
C21 C22 Ru2 71.94(18) . . ?
C19 C23 C22 108.9(3) . . ?
C19 C23 Ru2 71.56(16) . . ?
C22 C23 Ru2 72.65(18) . . ?
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 C1 1.865(3) . ?
Ru1 C3 2.065(2) . ?
Ru1 C10 2.077(2) . ?
Ru1 C16 2.224(3) . ?
Ru1 C17 2.234(3) . ?
Ru1 C15 2.261(3) . ?
Ru1 C18 2.272(3) . ?
Ru1 C14 2.311(3) . ?
Ru1 Ru2 2.8238(9) . ?
Ru2 C2 1.861(3) . ?
Ru2 C10 2.118(2) . ?
Ru2 C11 2.190(2) . ?
Ru2 C19 2.218(3) . ?
Ru2 C23 2.221(3) . ?
Ru2 C20 2.236(3) . ?
Ru2 C22 2.244(3) . ?
Ru2 C21 2.252(3) . ?
O1 C1 1.146(3) . ?
O2 C2 1.150(3) . ?
O3 C3 1.212(3) . ?
O4 C12 1.196(3) . ?
O5 C12 1.340(3) . ?
O5 C13 1.440(3) . ?
C3 C4 1.493(3) . ?
C4 C9 1.390(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.383(4) . ?
C6 C7 1.380(4) . ?
C7 C8 1.384(4) . ?
C8 C9 1.403(3) . ?
C9 C10 1.496(3) . ?
C10 C11 1.435(3) . ?
C11 C12 1.477(3) . ?
C14 C15 1.402(5) . ?
C14 C18 1.408(6) . ?
C15 C16 1.430(5) . ?
C16 C17 1.414(4) . ?
C17 C18 1.410(5) . ?
C19 C23 1.397(5) . ?
C19 C20 1.397(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.415(6) . ?
C22 C23 1.398(5) . ?
