#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:07:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178595 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/06/4070632.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_4070632
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 C F3)2 (C O)4] (H2 O)2
;
_chemical_formula_sum            'C8 H4 F6 O10 Ru2'
_chemical_formula_weight         576.25
_chemical_melting_point          ?
_chemical_name_systematic
; 
 bis(trifluoroacetato-O,O')-tetra(carbonyl)-
 bis(water)-diruthenium(I,I)   
;
_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'
_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                 99.2740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6491(5)
_cell_length_b                   8.7326(3)
_cell_length_c                   13.6260(5)
_cell_measurement_reflns_used    5751
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.40
_cell_volume                     1485.45(10)
_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 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12374
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.63
_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    2.157
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0226P)²+1.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                3376
_reflns_number_total             3475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700888f.cif
_cod_data_source_block           Ru2(O2CCF3)2(CO)4(H2O)2_(X)
_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_original_cell_volume        1485.45(9)
_cod_database_code               4070632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.750537(12) 0.377869(16) 0.538725(10) 0.01639(6) Uani 1 1 d . . .
O1 O 0.79023(12) 0.17987(16) 0.46080(11) 0.0242(3) Uani 1 1 d . A .
O2 O 0.90059(11) 0.34374(16) 0.63240(11) 0.0220(3) Uani 1 1 d . . .
O9 O 0.85953(16) 0.4775(2) 0.43701(14) 0.0306(4) Uani 1 1 d . . .
H1 H 0.865(3) 0.426(4) 0.398(3) 0.049(10) Uiso 1 1 d . . .
H2 H 0.893(5) 0.529(8) 0.452(4) 0.14(3) Uiso 1 1 d . . .
C5 C 0.71835(15) 0.5501(2) 0.60689(14) 0.0198(4) Uani 1 1 d . . .
O5 O 0.69666(13) 0.65710(18) 0.64748(12) 0.0284(3) Uani 1 1 d . . .
C6 C 0.62112(17) 0.4071(2) 0.45718(15) 0.0239(4) Uani 1 1 d . . .
O6 O 0.54116(13) 0.4293(2) 0.40675(12) 0.0384(4) Uani 1 1 d . . .
Ru2 Ru 0.681529(11) 0.176855(17) 0.661125(11) 0.01651(6) Uani 1 1 d . . .
O3 O 0.74973(11) 0.01173(16) 0.57365(10) 0.0217(3) Uani 1 1 d . A .
O4 O 0.84001(11) 0.19514(16) 0.74654(10) 0.0199(3) Uani 1 1 d . . .
O10 O 0.67770(15) -0.04005(19) 0.75424(13) 0.0276(3) Uani 1 1 d . . .
H3 H 0.693(3) -0.113(4) 0.725(3) 0.056(10) Uiso 1 1 d . . .
H4 H 0.635(4) -0.053(7) 0.772(4) 0.12(2) Uiso 1 1 d . . .
C7 C 0.62193(16) 0.3163(2) 0.73785(15) 0.0227(4) Uani 1 1 d . . .
O7 O 0.58097(14) 0.40044(19) 0.78404(13) 0.0351(4) Uani 1 1 d . . .
C8 C 0.54758(17) 0.1637(3) 0.58462(17) 0.0283(4) Uani 1 1 d . . .
O8 O 0.46451(14) 0.1587(3) 0.53742(16) 0.0489(5) Uani 1 1 d . . .
C1 C 0.78135(15) 0.0495(2) 0.49553(14) 0.0192(4) Uani 1 1 d . . .
C3 C 0.81613(17) -0.0826(2) 0.43205(15) 0.0238(4) Uani 1 1 d D A 1
F1 F 0.7630(2) -0.2110(3) 0.4422(3) 0.0285(6) Uiso 0.60 1 d PD A 1
F2 F 0.8017(3) -0.0451(4) 0.3366(2) 0.0241(7) Uiso 0.60 1 d PD A 1
F3 F 0.9223(3) -0.1115(5) 0.4601(3) 0.0227(9) Uiso 0.60 1 d PD A 1
F1X F 0.7370(5) -0.1906(6) 0.4134(4) 0.0246(13) Uiso 0.25 1 d PD A 2
F2X F 0.8256(5) -0.0279(7) 0.3357(4) 0.0196(16) Uiso 0.25 1 d PD A 2
F3X F 0.9026(5) -0.1475(7) 0.4663(4) 0.0229(15) Uiso 0.25 1 d PD A 2
F1Y F 0.7907(7) -0.2237(9) 0.4745(7) 0.0200(18) Uiso 0.15 1 d PD A 3
F2Y F 0.7721(7) -0.0791(11) 0.3439(6) 0.021(2) Uiso 0.15 1 d PD A 3
F3Y F 0.9237(9) -0.0901(19) 0.4455(12) 0.042(5) Uiso 0.15 1 d PD A 3
C2 C 0.90876(15) 0.2730(2) 0.71261(14) 0.0181(3) Uani 1 1 d . . .
C4 C 1.01768(15) 0.2921(2) 0.78063(15) 0.0221(4) Uani 1 1 d . . .
F4 F 1.09811(10) 0.30196(19) 0.72916(10) 0.0367(3) Uani 1 1 d . . .
F5 F 1.01789(11) 0.42323(18) 0.83062(11) 0.0404(3) Uani 1 1 d . . .
F6 F 1.03862(12) 0.18019(19) 0.84570(13) 0.0482(4) 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'
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_publ_flag
C6 Ru1 C5 86.79(9) y
C6 Ru1 O2 179.71(7) y
C5 Ru1 O2 93.43(7) y
C6 Ru1 O1 94.00(8) y
C5 Ru1 O1 179.12(7) y
O2 Ru1 O1 85.78(6) y
C6 Ru1 O9 98.41(8) y
C5 Ru1 O9 101.48(8) y
O2 Ru1 O9 81.37(6) y
O1 Ru1 O9 78.03(6) y
C6 Ru1 Ru2 96.89(7) y
C5 Ru1 Ru2 95.77(6) y
O2 Ru1 Ru2 83.27(4) y
O1 Ru1 Ru2 84.52(4) y
O9 Ru1 Ru2 157.49(5) y
C1 O1 Ru1 120.63(13) n
C2 O2 Ru1 122.35(12) n
Ru1 O9 H1 111(3) n
Ru1 O9 H2 121(6) n
H1 O9 H2 123(6) n
O5 C5 Ru1 178.55(18) n
O6 C6 Ru1 178.2(2) n
C7 Ru2 C8 86.51(10) y
C7 Ru2 O3 178.95(7) y
C8 Ru2 O3 93.41(8) y
C7 Ru2 O4 94.28(7) y
C8 Ru2 O4 178.19(8) y
O3 Ru2 O4 85.83(5) y
C7 Ru2 O10 100.69(8) y
C8 Ru2 O10 99.36(8) y
O3 Ru2 O10 78.29(6) y
O4 Ru2 O10 82.11(6) y
C7 Ru2 Ru1 97.19(6) y
C8 Ru2 Ru1 92.92(7) y
O3 Ru2 Ru1 83.86(4) y
O4 Ru2 Ru1 85.36(4) y
O10 Ru2 Ru1 158.84(5) y
C1 O3 Ru2 120.89(12) n
C2 O4 Ru2 118.85(12) n
Ru2 O10 H3 111(3) n
Ru2 O10 H4 117(6) n
H3 O10 H4 110(6) n
O7 C7 Ru2 177.25(19) n
O8 C8 Ru2 178.6(2) n
O3 C1 O1 129.12(18) n
O3 C1 C3 116.18(17) n
O1 C1 C3 114.70(17) n
F2 C3 F1 108.6(3) n
F2 C3 F3 107.2(3) n
F1 C3 F3 107.9(3) n
F2 C3 C1 111.0(2) n
F1 C3 C1 112.20(19) n
F3 C3 C1 109.8(2) n
O2 C2 O4 129.08(18) n
O2 C2 C4 114.47(17) n
O4 C2 C4 116.38(16) n
F6 C4 F4 108.40(17) n
F6 C4 F5 108.05(18) n
F4 C4 F5 105.99(17) n
F6 C4 C2 112.84(17) n
F4 C4 C2 112.10(16) n
F5 C4 C2 109.17(16) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C6 1.842(2) y
Ru1 C5 1.847(2) y
Ru1 O2 2.1307(14) y
Ru1 O1 2.1309(14) y
Ru1 O9 2.2791(17) y
Ru1 Ru2 2.6635(2) y
O1 C1 1.245(2) n
O2 C2 1.245(2) n
O9 H1 0.71(4) n
O9 H2 0.63(6) n
C5 O5 1.142(3) y
C6 O6 1.144(3) y
Ru2 C7 1.843(2) y
Ru2 C8 1.844(2) y
Ru2 O3 2.1391(14) y
Ru2 O4 2.1556(14) y
Ru2 O10 2.2847(16) y
O3 C1 1.241(2) n
O4 C2 1.250(2) n
O10 H3 0.80(4) n
O10 H4 0.63(6) n
C7 O7 1.144(3) y
C8 O8 1.141(3) y
C1 C3 1.548(3) n
C3 F2 1.325(4) n
C3 F1 1.326(3) n
C3 F3 1.360(4) n
C2 C4 1.541(3) n
C4 F6 1.317(2) n
C4 F4 1.328(2) n
C4 F5 1.332(2) n
