Formation of an Iodide-Bridged Diruthenium Complex from [(η5-Ph4C4COH)(CO)2RuI] and [(Ph4C4CO)(CO)2Ru]2: An Efficient Catalyst for Alcohol Oxidation with Ag2O
Do, Youngshil; Ko, Soo-Byung; Hwang, In-Chul; Lee, Kyung-Eun; Lee, Soon W.; Park, Jaiwook; Organometallics 28 (2009) 4624–; doi:10.1021/om9003434

data_4069663
_publ_section_title
;
 Formation of an Iodide-Bridged Diruthenium Complex from
 [(\h5-Ph4C4COH)(CO)2RuI] and [(Ph4C4CO)(CO)2Ru]2: An Efficient Catalyst
 for Alcohol Oxidation with Ag2O
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4624
_journal_paper_doi               10.1021/om9003434
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C124 H80 Ca I2 O16 Ru4, 2(C H2 Cl2), 2(O)'
_chemical_formula_sum            'C126 H96 Ca Cl4 I2 O18 Ru4'
_chemical_formula_weight         2737.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.5930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6348(2)
_cell_length_b                   16.9401(2)
_cell_length_c                   23.1628(3)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.41
_cell_volume                     6105.58(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            119601
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.7033
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         15021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0703P)^2^+6.2436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                9576
_reflns_number_total             15021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9003434_si_003.cif
_cod_data_source_block           posco1
_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      'P2(1)/n  '
_cod_database_code               4069663