Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes Supported byN-Heterocyclic Carbene Ligands: Synthesis, Characterization, Fundamental Reactivity, and Catalytic Hydrogenation of Olefins, Aldehydes, and Ketones
Lee, John P.; Ke, Zhuofeng; Ramírez, Magaly A.; Gunnoe, T. Brent; Cundari, Thomas R.; Boyle, Paul D.; Petersen, Jeffrey L.; Organometallics 28 (2009) 1758–; doi:10.1021/om801111c

data_4068808
_publ_section_title
;
 Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride Complexes
 Supported byN-Heterocyclic Carbene Ligands: Synthesis, Characterization,
 Fundamental Reactivity, and Catalytic Hydrogenation of Olefins,
 Aldehydes, and Ketones
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1758
_journal_paper_doi               10.1021/om801111c
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C44 H49 Cl N4 O2 Ru'
_chemical_formula_weight         802.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 108.414(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1094(8)
_cell_length_b                   10.8322(4)
_cell_length_c                   18.4744(7)
_cell_measurement_reflns_used    9201
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.27
_cell_volume                     4008.1(3)
_computing_cell_refinement       SAINT+
_computing_data_collection       Apex2
_computing_data_reduction        SAINT+
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            137378
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.8982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         12216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0307P)^2^+2.3706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                10522
_reflns_number_total             12216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801111c_si_001.cif
_cod_data_source_block           (IMes)2Ru(H)(Cl)(CO)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068808