Aqueous Organometallic Chemistry of Ruthenium(II). Aquo Carbonyl Derivatives and Related Ethene Hydrocarboxylation in Fully Aqueous Solvent
Tiziana Funaioli; Claudia Cavazza; Fabio Marchetti; Giuseppe Fachinetti; Inorganic Chemistry 38 (1999) 3361–3368; doi:10.1021/ic981429i

data_4322130
_publ_contact_author
;
        Fabio Marchetti
        Dipartimento di Chimica e Chimica Industriale
        Universita' di Pisa
        Via Risorgimento, 35
        56126 Pisa
        Italy
;
_publ_contact_author_email       fama@dcci.unipi.it
_publ_contact_author_fax         '050 20237'
_publ_contact_author_phone       '050 918233'
_publ_section_title
;
 Aqueous Organometallic Chemistry of Ruthenium(II). Aquo Carbonyl
 Derivatives and Related Ethene Hydrocarboxylation in Fully Aqueous
 Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3361
_journal_page_last               3368
_journal_paper_doi               10.1021/ic981429i
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         '[Ru(CO)3(H2O)(OCOCF3)2]'
_chemical_formula_sum            'C7 H2 F6 O8 Ru'
_chemical_formula_weight         429.16
_chemical_name_systematic
;
 bis-triflouroacetato-tricarbonyl-aquo-ruthenium(II)
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9000(10)
_cell_length_b                   10.9000(10)
_cell_length_c                   10.9970(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      11.0
_cell_volume                     1306.6(2)
_computing_cell_refinement       'XSCANS 2.1'
_computing_data_collection       'XSCANS 2.1'
_computing_data_reduction        'SHELXTL-Plus 5.03'
_computing_molecular_graphics    'SHELXTL-Plus 5.03'
_computing_publication_material  'SHELXTL-Plus 5.03'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2457
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_description       Prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         -0.038
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+4.7042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1156
_refine_ls_wR_factor_obs         0.1127
_reflns_number_observed          1773
_reflns_number_total             1903
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981429i_1.cif
_cod_data_source_block           ractri
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+4.7042P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+4.7042P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322130