Kinetic and structural studies on 'tethered' Ru(II) arene ketone reduction catalysts.
Cheung, Fung Kei Kathy; Clarke, Adam J.; Clarkson, Guy J.; Fox, David J.; Graham, Mark A.; Lin, Changxue; Crivillé, Adriana Lorente; Wills, Martin; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1395–1402; doi:10.1039/b915932k

data_7024362
_publ_section_title
;
 Kinetic and structural studies on 'tethered' Ru(II) arene ketone
 reduction catalysts.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1395
_journal_page_last               1402
_journal_paper_doi               10.1039/b915932k
_journal_volume                  39
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C31.5 H34 Cl2 N2 O2 Ru S'
_chemical_formula_weight         676.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2206(17)
_cell_length_b                   17.179(2)
_cell_length_c                   25.789(3)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.20
_cell_volume                     5857.1(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58808
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.8662
_exptl_absorpt_correction_T_min  0.7346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 8164 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         14480
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+2.5821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                11570
_reflns_number_total             14480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915932k.txt
_cod_data_source_block           kc1
_cod_original_cell_volume        5857.2(13)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_original_formula_sum        'C31.50 H34 Cl2 N2 O2 Ru S'
_cod_database_code               7024362