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_4084260
_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_absolute_configuration ad
_chemical_formula_moiety         'C32 H32 Br4 Ru, 0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C32.5 H33 Br4 Cl Ru'
_chemical_formula_weight         879.75
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-09-04
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8581(8)
_cell_length_b                   14.8581(8)
_cell_length_c                   8.4799(7)
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.4600
_cell_measurement_theta_min      4.1870
_cell_volume                     1872.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.9557
_diffrn_measured_fraction_theta_max 0.7769
_diffrn_measurement_details
;
  1 omega   44.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 26

  2 omega   41.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 28

  3 omega   12.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   19.0000  -90.0000 107

  4 omega -134.00  -97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000 -157.0000   76.0000 37

  5 omega   39.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  120.0000 32

  6 omega   55.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 35

  7 omega   44.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -60.0000 26

  8 omega   41.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -30.0000 29

  9 omega   39.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000    0.0000 26

 10 omega   38.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 25

 11 omega   44.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 27

 12 omega   54.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000   90.0000 33

 13 omega  -72.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -60.0000 98

 14 omega -125.00  -25.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000    0.0000 100

 15 omega -127.00  -29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -38.0000   90.0000 98

 16 omega   73.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -30.0000 53

 17 omega  -14.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000  -60.0000 89

 18 omega   76.00  126.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  -60.0000 50
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1013877000
_diffrn_orient_matrix_UB_12      0.0215625000
_diffrn_orient_matrix_UB_13      0.0135298000
_diffrn_orient_matrix_UB_21      -0.0046095000
_diffrn_orient_matrix_UB_22      0.0143982000
_diffrn_orient_matrix_UB_23      -0.1795305000
_diffrn_orient_matrix_UB_31      -0.0229922000
_diffrn_orient_matrix_UB_32      -0.1001240000
_diffrn_orient_matrix_UB_33      -0.0226863000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3524
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.84
_diffrn_reflns_theta_min         6.01
_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    9.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.032(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0530P)^2^+0.4731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                1358
_reflns_number_total             1387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500707e_si_002.cif
_cod_data_source_block           benson3cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I-4
_cod_original_formula_sum        'C32.50 H33 Br4 Cl Ru'
_cod_database_code               4084260
_chemical_oxdiff_formula         'C11 H10 N O'
_reflns_odcompleteness_completeness 95.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13