Migratory Insertion and Reductive Coupling of Tetraarylruthenium(IV) Complexes
So, Shiu-Chun; Cheung, Wai-Man; Wang, Guo-Cang; Kwan Huang, Enrique; Lau, Man-Kit; Zhang, Qian-Feng; Sung, Herman H.-Y.; Williams, Ian D.; Leung, Wa-Hung; Organometallics 33 (2014) 4497–; doi:10.1021/om500707e

data_4084259
_publ_section_title
;
 Migratory Insertion and Reductive Coupling of Tetraarylruthenium(IV)
 Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4497
_journal_paper_doi               10.1021/om500707e
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'C64 H72 N16 O20 Ru4, 0.5(C H2 Cl2), (H2 O), (C6 H14)'
_chemical_formula_sum            'C70.5 H89 Cl N16 O21 Ru4'
_chemical_formula_weight         1936.31
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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_date             2014-07-07
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7670(2)
_cell_length_b                   22.3780(2)
_cell_length_c                   25.0486(3)
_cell_measurement_reflns_used    14580
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.5491
_cell_measurement_theta_min      9.4970
_cell_volume                     8584.79(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega   87.00  177.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000    0.0000 90

  2 omega   73.00  106.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -150.0000 33

  3 omega   73.00  122.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 49

  4 omega  -17.00   70.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000   90.0000 87

  5 omega    3.00   94.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000  -90.0000 91

  6 omega   75.00  125.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   60.0000 50

  7 omega   38.00   88.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -180.0000 50

  8 omega   40.00   77.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 37

  9 omega   44.00   70.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 26

 10 omega   51.00   77.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 26

 11 omega   88.00  177.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -60.0000 89

 12 omega  104.00  177.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000 -120.0000 73

 13 omega   38.00   82.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  150.0000 44
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0758613000
_diffrn_orient_matrix_UB_12      0.0032324000
_diffrn_orient_matrix_UB_13      0.0516581000
_diffrn_orient_matrix_UB_21      -0.0411137000
_diffrn_orient_matrix_UB_22      -0.0513930000
_diffrn_orient_matrix_UB_23      0.0261157000
_diffrn_orient_matrix_UB_31      0.0516622000
_diffrn_orient_matrix_UB_32      -0.0457171000
_diffrn_orient_matrix_UB_33      -0.0256810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29570
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         9.50
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         15106
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0528P)^2^+7.2065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                12980
_reflns_number_total             15106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500707e_si_002.cif
_cod_data_source_block           wai121cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C70.50 H89 Cl N16 O21 Ru4'
_cod_database_code               4084259
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13