Dinuclear Ruthenium Complexes Bearing Dicarboxylate and Phosphine Ligands. Acceptorless Catalytic Dehydrogenation of 1-Phenylethanol
van Buijtenen, Jeroen; Meuldijk, Jan; Vekemans, Jef A. J. M.; Hulshof, Lumbertus A.; Kooijman, Huub; Spek, Anthony L.; Organometallics 25 (2006) 873–; doi:10.1021/om050789s

data_4074679
_publ_section_title
;
 Dinuclear Ruthenium Complexes Bearing Dicarboxylate and Phosphine
 Ligands. Acceptorless Catalytic Dehydrogenation of 1-Phenylethanol
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              873
_journal_paper_doi               10.1021/om050789s
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C82 H64 F8 O12 P4 Ru2, C H Cl3'
_chemical_formula_sum            'C83 H65 Cl3 F8 O12 P4 Ru2'
_chemical_formula_weight         1838.72
_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
_cell_angle_alpha                90
_cell_angle_beta                 118.647(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.779(2)
_cell_length_b                   29.4780(10)
_cell_length_c                   18.7773(10)
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     9122.1(14)
_computing_cell_refinement       'Denzo (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1998)'
_computing_data_reduction        'Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20806
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         20806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0844P)^2^] where P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                15510
_reflns_number_total             20806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om050789ssi20051212_073958.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C83 H65 Cl3 F8 O12 P4 R U2' to 'C83 H65 Cl3 F8 O12 P4 Ru2'.

 Antanas Vaitkus,
 2017-01-04

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 2.4.1 from 2010-06-29.

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_original_formula_sum        'C83 H65 CL3 F8 O12 P4 RU2'
_cod_database_code               4074679