Synthesis and structure of a ruthenium(II) complex incorporating κN bound 2-pyridonato ligands; a new catalytic system for transfer hydrogenation of ketones
Kelson, Eric P.; Phengsy, Proma P.; Journal of the Chemical Society, Dalton Transactions  (2000) 4023–; doi:10.1039/b007041f

data_7010220
_publ_section_title
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 Synthesis and structure of a ruthenium(II) complex incorporating \kN
 bound 2-pyridonato ligands; a new catalytic system for transfer
 hydrogenation of ketones
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4023
_journal_paper_doi               10.1039/b007041f
_journal_year                    2000
_chemical_formula_sum            'C28 H29 N5 O5 Ru'
_chemical_formula_weight         616.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                65.1871(12)
_cell_angle_beta                 89.7847(18)
_cell_angle_gamma                89.3632(18)
_cell_formula_units_Z            4
_cell_length_a                   9.6425(2)
_cell_length_b                   16.5602(5)
_cell_length_c                   18.7869(6)
_cell_measurement_temperature    200.00(10)
_cell_volume                     2722.81(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.00(10)
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19324
_diffrn_reflns_theta_max         33.19
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   SCALPACK
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .09
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.09
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     892
_refine_ls_number_reflns         16393
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1081
_reflns_number_total             16393
_cod_data_source_file            b007041f.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

'_cell_measurement_temperature' value '200(0.1)' was changed to
'200.00(10)' - precision was
estimated.

'_diffrn_ambient_temperature' value '200(0.1)' was
changed to '200.00(10)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010220