#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:07:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178595 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/06/4070627.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_4070627
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 F3 C6 H2)2 (C O)5]2          
;
_chemical_formula_sum            'C38 H8 F12 O18 Ru4'
_chemical_formula_weight         1384.72
_chemical_melting_point          ?
_chemical_name_systematic
; 
 bis[bis-(2,3,4-trifluorobenzoato-O,O')-penta(carbonyl)-
 diruthenium(I,I)]  
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3336(5)
_cell_length_b                   11.8386(6)
_cell_length_c                   18.0531(10)
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.35
_cell_volume                     2122.53(19)
_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 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18145
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.06
_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    1.527
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0207P)²+1.9714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                4770
_reflns_number_total             4997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700888f.cif
_cod_data_source_block           '[Ru2(O2C(2,3,4-F)3C6H2)2(CO)5]2_(IV)'
_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               4070627
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
Ru1 Ru 0.630396(15) 0.546851(13) 0.581404(8) 0.01757(5) Uani 1 1 d
O1 O 0.54771(14) 0.70329(12) 0.53449(8) 0.0242(3) Uani 1 1 d
O2 O 0.59516(13) 0.50154(12) 0.46191(8) 0.0211(3) Uani 1 1 d
C5 C 0.7000(2) 0.40630(18) 0.61648(11) 0.0244(4) Uani 1 1 d
O5 O 0.74372(18) 0.32039(14) 0.63893(10) 0.0393(4) Uani 1 1 d
C6 C 0.6670(2) 0.58965(18) 0.68293(12) 0.0251(4) Uani 1 1 d
O6 O 0.69325(18) 0.61390(15) 0.74683(9) 0.0383(4) Uani 1 1 d
Ru2 Ru 0.860266(15) 0.629993(13) 0.565679(9) 0.02001(5) Uani 1 1 d
O3 O 0.73110(14) 0.75202(13) 0.49861(9) 0.0276(3) Uani 1 1 d
O4 O 0.80757(14) 0.53495(13) 0.46127(8) 0.0255(3) Uani 1 1 d
C7 C 0.9633(2) 0.51486(19) 0.62408(12) 0.0268(4) Uani 1 1 d
O7 O 1.02483(17) 0.44636(15) 0.66218(11) 0.0413(4) Uani 1 1 d
C8 C 0.8963(2) 0.7184(2) 0.65557(14) 0.0304(5) Uani 1 1 d
O8 O 0.92048(19) 0.77102(18) 0.70994(11) 0.0487(5) Uani 1 1 d
C9 C 1.0132(2) 0.69705(19) 0.53182(13) 0.0296(5) Uani 1 1 d
O9 O 1.10182(18) 0.73226(19) 0.51584(13) 0.0532(5) Uani 1 1 d
C1 C 0.6091(2) 0.76346(17) 0.49799(11) 0.0219(4) Uani 1 1 d
C3 C 0.5349(2) 0.85759(17) 0.44884(12) 0.0234(4) Uani 1 1 d
C10 C 0.4048(2) 0.88913(18) 0.44713(12) 0.0256(4) Uani 1 1 d
F1 F 0.33569(13) 0.83868(12) 0.48968(8) 0.0361(3) Uani 1 1 d
C11 C 0.3417(2) 0.9780(2) 0.40074(13) 0.0327(5) Uani 1 1 d
F2 F 0.21727(15) 1.00797(14) 0.40029(9) 0.0462(4) Uani 1 1 d
C12 C 0.4096(3) 1.03487(19) 0.35665(14) 0.0366(5) Uani 1 1 d
F3 F 0.34609(19) 1.12108(14) 0.31254(10) 0.0556(4) Uani 1 1 d
C13 C 0.5378(3) 1.0064(2) 0.35681(15) 0.0398(6) Uani 1 1 d
H13 H 0.576(3) 1.055(2) 0.3234(15) 0.033(7) Uiso 1 1 d
C14 C 0.6003(2) 0.9176(2) 0.40304(13) 0.0328(5) Uani 1 1 d
H14 H 0.686(2) 0.8985(18) 0.3987(12) 0.011(5) Uiso 1 1 d
C2 C 0.69021(19) 0.50226(16) 0.42991(11) 0.0204(4) Uani 1 1 d
C4 C 0.65982(19) 0.46060(18) 0.34862(12) 0.0228(4) Uani 1 1 d
C15 C 0.6617(2) 0.53547(19) 0.29056(12) 0.0267(4) Uani 1 1 d
F4 F 0.68889(15) 0.64508(12) 0.30640(8) 0.0378(3) Uani 1 1 d
C16 C 0.6347(2) 0.4996(2) 0.21474(13) 0.0369(5) Uani 1 1 d
F5 F 0.63633(19) 0.57371(17) 0.15888(9) 0.0583(5) Uani 1 1 d
C17 C 0.6070(3) 0.3876(3) 0.19803(14) 0.0407(6) Uani 1 1 d
F6 F 0.58046(19) 0.35466(19) 0.12421(9) 0.0643(5) Uani 1 1 d
C18 C 0.6057(3) 0.3108(2) 0.25484(15) 0.0401(6) Uani 1 1 d
H18 H 0.584(3) 0.240(3) 0.2415(19) 0.057(9) Uiso 1 1 d
C19 C 0.6309(2) 0.3472(2) 0.33045(14) 0.0316(5) Uani 1 1 d
H19 H 0.626(3) 0.297(2) 0.3664(15) 0.031(7) Uiso 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'
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
C6 Ru1 C5 87.32(9) . . y
C6 Ru1 O1 96.14(8) . . y
C5 Ru1 O1 176.53(7) . . y
C6 Ru1 O2 177.34(8) . . y
C5 Ru1 O2 93.49(7) . . y
O1 Ru1 O2 83.07(5) . . y
C6 Ru1 O2 108.38(7) . 3_666 y
C5 Ru1 O2 98.79(7) . 3_666 y
O1 Ru1 O2 79.86(5) . 3_666 y
O2 Ru1 O2 74.01(5) . 3_666 y
C6 Ru1 Ru2 93.49(7) . . y
C5 Ru1 Ru2 95.45(6) . . y
O1 Ru1 Ru2 84.67(4) . . y
O2 Ru1 Ru2 83.91(4) . . y
O2 Ru1 Ru2 154.31(3) 3_666 . y
C1 O1 Ru1 119.99(13) . . n
C2 O2 Ru1 121.06(12) . . n
C2 O2 Ru1 132.91(12) . 3_666 n
Ru1 O2 Ru1 105.99(5) . 3_666 y
O5 C5 Ru1 179.1(2) . . n
O6 C6 Ru1 177.75(19) . . n
C7 Ru2 C8 88.45(10) . . y
C7 Ru2 C9 94.97(9) . . y
C8 Ru2 C9 93.32(10) . . y
C7 Ru2 O3 175.66(8) . . y
C8 Ru2 O3 93.28(8) . . y
C9 Ru2 O3 88.91(7) . . y
C7 Ru2 O4 94.62(8) . . y
C8 Ru2 O4 176.42(8) . . y
C9 Ru2 O4 88.27(8) . . y
O3 Ru2 O4 83.53(6) . . y
C7 Ru2 Ru1 93.23(6) . . y
C8 Ru2 Ru1 94.79(7) . . y
C9 Ru2 Ru1 168.61(6) . . y
O3 Ru2 Ru1 82.67(4) . . y
O4 Ru2 Ru1 83.20(4) . . y
C1 O3 Ru2 123.36(13) . . n
C2 O4 Ru2 122.87(13) . . n
O7 C7 Ru2 177.3(2) . . n
O8 C8 Ru2 178.7(2) . . n
O9 C9 Ru2 176.9(2) . . n
O1 C1 O3 125.58(18) . . n
O1 C1 C3 118.89(18) . . n
O3 C1 C3 115.53(18) . . n
C10 C3 C14 118.3(2) . . n
C10 C3 C1 123.23(19) . . n
C14 C3 C1 118.49(19) . . n
F1 C10 C3 122.66(19) . . n
F1 C10 C11 116.8(2) . . n
C3 C10 C11 120.5(2) . . n
F2 C11 C12 120.9(2) . . n
F2 C11 C10 119.8(2) . . n
C12 C11 C10 119.3(2) . . n
F3 C12 C13 120.1(2) . . n
F3 C12 C11 118.0(2) . . n
C13 C12 C11 121.9(2) . . n
C12 C13 C14 118.6(2) . . n
C12 C13 H13 114.1(15) . . n
C14 C13 H13 127.3(16) . . n
C13 C14 C3 121.4(2) . . n
C13 C14 H14 115.2(13) . . n
C3 C14 H14 123.3(13) . . n
O4 C2 O2 124.88(18) . . n
O4 C2 C4 117.43(17) . . n
O2 C2 C4 117.69(17) . . n
C15 C4 C19 119.2(2) . . n
C15 C4 C2 119.40(19) . . n
C19 C4 C2 121.40(19) . . n
F4 C15 C4 120.43(19) . . n
F4 C15 C16 118.7(2) . . n
C4 C15 C16 120.9(2) . . n
F5 C16 C17 120.8(2) . . n
F5 C16 C15 120.1(2) . . n
C17 C16 C15 119.1(2) . . n
F6 C17 C16 118.1(3) . . n
F6 C17 C18 120.5(3) . . n
C16 C17 C18 121.3(2) . . n
C17 C18 C19 119.4(2) . . n
C17 C18 H18 119(2) . . n
C19 C18 H18 122(2) . . n
C18 C19 C4 120.1(2) . . n
C18 C19 H19 118.3(17) . . n
C4 C19 H19 121.6(17) . . 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 C6 1.837(2) . y
Ru1 C5 1.854(2) . y
Ru1 O1 2.1160(14) . y
Ru1 O2 2.1541(13) . y
Ru1 O2 2.3162(13) 3_666 y
Ru1 Ru2 2.6579(2) . y
O1 C1 1.255(2) . n
O2 C2 1.270(2) . n
O2 Ru1 2.3162(13) 3_666 n
C5 O5 1.141(3) . y
C6 O6 1.146(3) . y
Ru2 C7 1.866(2) . y
Ru2 C8 1.880(2) . y
Ru2 C9 2.009(2) . y
Ru2 O3 2.1075(14) . y
Ru2 O4 2.1325(14) . y
O3 C1 1.264(2) . n
O4 C2 1.250(2) . n
C7 O7 1.137(3) . y
C8 O8 1.131(3) . y
C9 O9 1.114(3) . y
C1 C3 1.497(3) . n
C3 C10 1.387(3) . n
C3 C14 1.398(3) . n
C10 F1 1.327(3) . n
C10 C11 1.390(3) . n
C11 F2 1.332(3) . n
C11 C12 1.374(4) . n
C12 F3 1.348(3) . n
C12 C13 1.366(4) . n
C13 C14 1.386(3) . n
C13 H13 0.99(3) . n
C14 H14 0.94(2) . n
C2 C4 1.497(3) . n
C4 C15 1.377(3) . n
C4 C19 1.395(3) . n
C15 F4 1.342(3) . n
C15 C16 1.386(3) . n
C16 F5 1.340(3) . n
C16 C17 1.373(4) . n
C17 F6 1.342(3) . n
C17 C18 1.373(4) . n
C18 C19 1.386(3) . n
C18 H18 0.88(3) . n
C19 H19 0.89(3) . n
