#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:07:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178595 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/06/4070629.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_4070629
loop_
_publ_author_name
'Sevryugina, Yulia'
'Weaver, Beth'
'Hansen, Jørn'
'Thompson, Janelle'
'Davies, Huw M. L.'
'Petrukhina, Marina A.'
_publ_section_title
;
 Influence of Electron-Deficient Ruthenium(I) Carbonyl Carboxylates on the
 Vinylogous Reactivity of Metal Carbenoids
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1750
_journal_paper_doi               10.1021/om700888f
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
;
 [Ru2 (O2 C C6 F5)2 (C O)5]2          
;
_chemical_formula_sum            'C38 F20 O18 Ru4'
_chemical_formula_weight         1528.66
_chemical_melting_point          ?
_chemical_name_systematic
; 
 bis[bis-(pentafluorobenzoato-O,O')-penta(carbonyl)-
 diruthenium(I,I)]  
;
_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   na
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.8760(10)
_cell_angle_beta                 95.196(2)
_cell_angle_gamma                91.192(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6158(10)
_cell_length_b                   10.5643(11)
_cell_length_c                   11.7591(12)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.21
_cell_volume                     1094.0(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-01 (Sheldrick, 2001)'
_computing_publication_material  'SHELXCIF-01 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-01 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-01 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7936
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+0.0427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3410
_reflns_number_total             3796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700888f.cif
_cod_data_source_block           '[Ru2(O2CC6F5)2(CO)5]2_(VI)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4070629
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
Ru1 Ru 0.33386(3) 0.92669(3) 0.41970(3) 0.01724(15) Uani 1 1 d
O2 O 0.4700(3) 0.8150(3) 0.2918(3) 0.0242(7) Uani 1 1 d
O1 O 0.4859(3) 1.0924(3) 0.4462(3) 0.0204(7) Uani 1 1 d
C5 C 0.2050(5) 0.7824(5) 0.3869(4) 0.0269(10) Uani 1 1 d
O5 O 0.1230(4) 0.6949(4) 0.3673(3) 0.0395(9) Uani 1 1 d
C6 C 0.2244(5) 1.0327(5) 0.5381(4) 0.0290(11) Uani 1 1 d
O6 O 0.1558(4) 1.0960(4) 0.6123(4) 0.0492(10) Uani 1 1 d
Ru2 Ru 0.21775(3) 0.97410(3) 0.22638(3) 0.02002(15) Uani 1 1 d
O3 O 0.3962(3) 1.1121(3) 0.2726(3) 0.0278(7) Uani 1 1 d
O4 O 0.3502(3) 0.8230(3) 0.1229(3) 0.0294(7) Uani 1 1 d
C7 C 0.0658(5) 0.8445(5) 0.1778(4) 0.0257(10) Uani 1 1 d
O7 O -0.0276(4) 0.7652(4) 0.1459(3) 0.0392(9) Uani 1 1 d
C8 C 0.1083(5) 1.1039(5) 0.3305(4) 0.0262(10) Uani 1 1 d
O8 O 0.0394(4) 1.1813(4) 0.3949(3) 0.0394(9) Uani 1 1 d
C9 C 0.1735(5) 1.0300(5) 0.0842(4) 0.0278(10) Uani 1 1 d
O9 O 0.1454(4) 1.0695(4) 0.0102(3) 0.0379(8) Uani 1 1 d
C1 C 0.4867(4) 1.1395(4) 0.3629(4) 0.0206(9) Uani 1 1 d
C3 C 0.6078(4) 1.2355(4) 0.3689(4) 0.0211(9) Uani 1 1 d
C10 C 0.6299(5) 1.3648(5) 0.4606(4) 0.0272(10) Uani 1 1 d
F1 F 0.5483(3) 1.4058(3) 0.5539(2) 0.0374(7) Uani 1 1 d
C11 C 0.7342(5) 1.4563(5) 0.4615(5) 0.0337(11) Uani 1 1 d
F2 F 0.7552(4) 1.5806(3) 0.5507(3) 0.0557(9) Uani 1 1 d
C12 C 0.8233(5) 1.4133(5) 0.3669(5) 0.0364(12) Uani 1 1 d
F3 F 0.9274(3) 1.4996(4) 0.3696(3) 0.0555(9) Uani 1 1 d
C13 C 0.8033(5) 1.2850(5) 0.2760(5) 0.0309(11) Uani 1 1 d
F4 F 0.8898(3) 1.2424(3) 0.1863(3) 0.0469(8) Uani 1 1 d
C14 C 0.6947(5) 1.1964(5) 0.2746(4) 0.0277(10) Uani 1 1 d
F5 F 0.6775(3) 1.0708(3) 0.1855(3) 0.0375(7) Uani 1 1 d
C2 C 0.4500(4) 0.7868(4) 0.1775(4) 0.0218(9) Uani 1 1 d
C4 C 0.5552(5) 0.7009(4) 0.0988(4) 0.0233(9) Uani 1 1 d
C15 C 0.6318(5) 0.6087(4) 0.1337(4) 0.0258(10) Uani 1 1 d
F6 F 0.6105(3) 0.5891(3) 0.2367(3) 0.0391(7) Uani 1 1 d
C16 C 0.7303(5) 0.5310(5) 0.0637(5) 0.0304(11) Uani 1 1 d
F7 F 0.8017(3) 0.4449(3) 0.1001(3) 0.0489(8) Uani 1 1 d
C17 C 0.7552(5) 0.5444(5) -0.0457(5) 0.0332(11) Uani 1 1 d
F8 F 0.8524(3) 0.4717(3) -0.1116(3) 0.0533(9) Uani 1 1 d
C18 C 0.6814(5) 0.6325(5) -0.0824(4) 0.0341(12) Uani 1 1 d
F9 F 0.7063(4) 0.6454(4) -0.1881(3) 0.0530(9) Uani 1 1 d
C19 C 0.5836(5) 0.7098(5) -0.0121(4) 0.0303(11) Uani 1 1 d
F10 F 0.5181(3) 0.7982(3) -0.0516(3) 0.0461(8) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C5 Ru1 C6 87.2(2) . . y
C5 Ru1 O2 96.29(17) . . y
C6 Ru1 O2 176.16(17) . . y
C5 Ru1 O1 176.49(15) . . y
C6 Ru1 O1 95.44(17) . . y
O2 Ru1 O1 81.19(12) . . y
C5 Ru1 O1 107.26(16) . 2_676 y
C6 Ru1 O1 97.37(17) . 2_676 y
O2 Ru1 O1 80.02(11) . 2_676 y
O1 Ru1 O1 74.79(12) . 2_676 y
C5 Ru1 Ru2 91.06(14) . . y
C6 Ru1 Ru2 98.76(15) . . y
O2 Ru1 Ru2 82.90(8) . . y
O1 Ru1 Ru2 86.22(8) . . y
O1 Ru1 Ru2 156.11(7) 2_676 . y
C2 O2 Ru1 123.9(3) . . n
C1 O1 Ru1 118.4(3) . . n
C1 O1 Ru1 130.4(3) . 2_676 n
Ru1 O1 Ru1 105.21(11) . 2_676 y
O5 C5 Ru1 178.6(5) . . n
O6 C6 Ru1 178.5(4) . . n
C8 Ru2 C7 89.4(2) . . y
C8 Ru2 C9 94.09(19) . . y
C7 Ru2 C9 93.50(19) . . y
C8 Ru2 O3 94.07(17) . . y
C7 Ru2 O3 176.46(16) . . y
C9 Ru2 O3 85.70(16) . . y
C8 Ru2 O4 174.56(16) . . y
C7 Ru2 O4 91.28(17) . . y
C9 Ru2 O4 91.25(15) . . y
O3 Ru2 O4 85.29(13) . . y
C8 Ru2 Ru1 90.03(14) . . y
C7 Ru2 Ru1 98.89(14) . . y
C9 Ru2 Ru1 166.99(13) . . y
O3 Ru2 Ru1 81.70(8) . . y
O4 Ru2 Ru1 84.53(8) . . y
C1 O3 Ru2 127.0(3) . . n
C2 O4 Ru2 120.3(3) . . n
O7 C7 Ru2 178.7(4) . . n
O8 C8 Ru2 178.4(4) . . n
O9 C9 Ru2 175.2(4) . . n
O3 C1 O1 125.8(4) . . n
O3 C1 C3 115.7(4) . . n
O1 C1 C3 118.6(4) . . n
C10 C3 C14 118.4(4) . . n
C10 C3 C1 122.0(4) . . n
C14 C3 C1 119.4(4) . . n
F1 C10 C3 120.0(4) . . n
F1 C10 C11 117.8(4) . . n
C3 C10 C11 122.2(4) . . n
F2 C11 C10 121.8(5) . . n
F2 C11 C12 119.7(4) . . n
C10 C11 C12 118.5(4) . . n
F3 C12 C13 121.3(5) . . n
F3 C12 C11 118.8(5) . . n
C13 C12 C11 119.9(4) . . n
F4 C13 C12 120.2(4) . . n
F4 C13 C14 119.2(4) . . n
C12 C13 C14 120.6(4) . . n
F5 C14 C13 119.8(4) . . n
F5 C14 C3 119.8(4) . . n
C13 C14 C3 120.4(4) . . n
O2 C2 O4 126.1(4) . . n
O2 C2 C4 116.8(4) . . n
O4 C2 C4 117.1(4) . . n
C19 C4 C15 116.1(4) . . n
C19 C4 C2 122.2(4) . . n
C15 C4 C2 121.7(4) . . n
F6 C15 C16 116.5(4) . . n
F6 C15 C4 121.1(4) . . n
C16 C15 C4 122.4(4) . . n
F7 C16 C15 120.7(4) . . n
F7 C16 C17 120.0(4) . . n
C15 C16 C17 119.2(4) . . n
F8 C17 C18 121.2(4) . . n
F8 C17 C16 119.1(5) . . n
C18 C17 C16 119.6(4) . . n
F9 C18 C17 119.4(4) . . n
F9 C18 C19 119.8(5) . . n
C17 C18 C19 120.8(4) . . n
F10 C19 C18 117.7(4) . . n
F10 C19 C4 120.4(4) . . n
C18 C19 C4 121.8(4) . . n
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 C5 1.840(5) . y
Ru1 C6 1.845(5) . y
Ru1 O2 2.099(3) . y
Ru1 O1 2.165(3) . y
Ru1 O1 2.302(3) 2_676 y
Ru1 Ru2 2.6671(5) . y
O2 C2 1.254(5) . n
O1 C1 1.259(5) . n
O1 Ru1 2.302(3) 2_676 n
C5 O5 1.140(6) . y
C6 O6 1.145(6) . y
Ru2 C8 1.864(5) . y
Ru2 C7 1.869(5) . y
Ru2 C9 1.993(5) . y
Ru2 O3 2.115(3) . y
Ru2 O4 2.122(3) . y
O3 C1 1.246(5) . n
O4 C2 1.255(5) . n
C7 O7 1.146(6) . y
C8 O8 1.146(6) . y
C9 O9 1.118(6) . y
C1 C3 1.506(6) . n
C3 C10 1.369(6) . n
C3 C14 1.388(6) . n
C10 F1 1.344(5) . n
C10 C11 1.375(7) . n
C11 F2 1.321(6) . n
C11 C12 1.404(7) . n
C12 F3 1.329(5) . n
C12 C13 1.357(7) . n
C13 F4 1.346(5) . n
C13 C14 1.383(7) . n
C14 F5 1.328(5) . n
C2 C4 1.503(6) . n
C4 C19 1.393(6) . n
C4 C15 1.395(6) . n
C15 F6 1.337(5) . n
C15 C16 1.378(6) . n
C16 F7 1.326(5) . n
C16 C17 1.388(7) . n
C17 F8 1.327(5) . n
C17 C18 1.356(7) . n
C18 F9 1.343(5) . n
C18 C19 1.373(7) . n
C19 F10 1.340(6) . n
