Ruthenium(II) Diphosphine/Diamine/Diimine Complexes and Catalyzed Hydrogen-Transfer to Ketones
Ma, Guibin; McDonald, Robert; Ferguson, Michael; Cavell, Ronald G.; Patrick, Brian O.; James, Brian R.; Hu, Thomas Q.; Organometallics 26 (2007) 846–; doi:10.1021/om060987z

data_4072740
_publ_section_title
;
 Ruthenium(II) Diphosphine/Diamine/Diimine Complexes and Catalyzed
 Hydrogen-Transfer to Ketones
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              846
_journal_paper_doi               10.1021/om060987z
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C44 H36 Cl2 Fe N2 P2 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H40 Cl6 Fe N2 P2 Ru'
_chemical_formula_weight         1052.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0207(18)
_cell_length_b                   16.928(2)
_cell_length_c                   19.903(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.36
_cell_measurement_theta_min      11.05
_cell_volume                     4386.9(10)
_computing_cell_refinement       'Siemens XSCANS 2.20 (Siemens, 1996)'
_computing_data_collection       'Siemens XSCANS 2.20 (Siemens, 1996)'
_computing_data_reduction        'Siemens XSCANS 2.20 (Siemens, 1996)'
_computing_molecular_graphics    'Bruker SHELXTL 6.14 (Bruker, 2003)'
_computing_publication_material  'Bruker SHELXTL 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4/RA'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9391
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.7620
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL 6.14 (Bruker, 2003)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2128
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_refine_diff_density_max         0.873
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9086
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0913
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                7017
_reflns_number_total             9086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om060987zsi20061205_090309.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4386.8(11)
_cod_database_code               4072740