Preparation of a series of Ru(ii) complexes with N-heterocyclic carbene ligands for the catalytic transfer hydrogenation of aromatic ketones.
Gürbüz, Nevin; Ozcan, Emine Özge; Ozdemir, Ismail; Cetinkaya, Bekir; Sahin, Onur; Büyükgüngör, Orhan; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2330–2339; doi:10.1039/c1dt11203a

data_7017582
_publ_section_title
;
 Preparation of a series of Ru(ii) complexes with N-heterocyclic carbene
 ligands for the catalytic transfer hydrogenation of aromatic ketones.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2330
_journal_page_last               2339
_journal_paper_doi               10.1039/c1dt11203a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '2(C29 H36 Cl2 N2 Ru), C4 H10 O '
_chemical_formula_sum            'C62 H82 Cl4 N4 O Ru2'
_chemical_formula_weight         1243.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.148(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5879(8)
_cell_length_b                   13.1132(5)
_cell_length_c                   30.0461(16)
_cell_measurement_reflns_used    13942
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.31
_cell_volume                     6140.4(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'w scan rotation'
_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  0.2728
_diffrn_reflns_av_sigmaI/netI    0.4444
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            41355
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11549
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.658
_refine_ls_R_factor_all          0.2789
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2617
_reflns_number_total             11549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11203a.txt
_cod_data_source_block           orhisma12
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7017582