Remarkably Favorable Hydration of Carbonyl Substituents in Dicationic Bis(arene) Ruthenium Complexes
Elsa L. Velarde; Rosary A. Stephen; Rena N. Mansour; Linh T. Hoang; David J. Burkey; Journal of the American Chemical Society 125 (2003) 1188–1189; doi:10.1021/ja028896q

data_4113434
_publ_section_title
;
 Remarkably Favorable Hydration of Carbonyl Substituents in Dicationic
 Bis(arene) Ruthenium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1188
_journal_page_last               1189
_journal_paper_doi               10.1021/ja028896q
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        'J. Miura / Prof. D. Burkey'
_chemical_formula_sum            'C19 H20 F6 O7 Ru S2'
_chemical_formula_weight         639.54
_chemical_name_common            99179
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.038(4)
_cell_length_b                   11.680(4)
_cell_length_c                   18.450(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2356.9(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11577
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.845556
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.905
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0923
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          2691
_reflns_number_total             4146
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja028896q-2_s2.cif
_cod_data_source_block           ja028896Q
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] 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^)+(0.0492P)^2^+0.0000P] 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               4113434