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_4322131
_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)3](BF4)2'
_chemical_formula_sum            'C3 H6 B2 F8 O6 Ru'
_chemical_formula_weight         412.77
_chemical_name_systematic
; 
 Tris-aquo-tricarbonyl-ruthenium(II) di-tetrafluoborate 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.5675(11)
_cell_length_b                   7.5675(11)
_cell_length_c                   34.703(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.83
_cell_measurement_theta_min      5.15
_cell_volume                     1721.1(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.269
_diffrn_measured_fraction_theta_max 0.269
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1182
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Fragment of hexagonal plate'
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         946
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.437
_refine_ls_shift/su_mean         0.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.5055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                916
_reflns_number_total             946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981429i_2.cif
_cod_data_source_block           r3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.5055P] 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^)+(0.0332P)^2^+0.5055P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4322131