Influence of Electron-Deficient Ruthenium(I) Carbonyl Carboxylates on the Vinylogous Reactivity of Metal Carbenoids
Sevryugina, Yulia; Weaver, Beth; Hansen, Jørn; Thompson, Janelle; Davies, Huw M. L.; Petrukhina, Marina A.; Organometallics 27 (2008) 1750–; doi:10.1021/om700888f

data_4070629
_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 \w 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/[\s^2^(Fo^2^)+(0.0823P)^2^+0.0427P] where P=(Fo^2^+2Fc^2^)/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