η6-Coordination of a Ruthenium(II) Organometallic Fragment to the Arene Ring of N,C,N-Pincer Metal Complexes
Bonnet, Sylvestre; Lutz, Martin; Spek, Anthony L.; Koten, Gerard van; Klein Gebbink, Robertus J. M.; Organometallics 27 (2008) 159–; doi:10.1021/om7009649

data_4070718
_publ_section_title
;
 \h6-Coordination of a Ruthenium(II) Organometallic Fragment to the Arene
 Ring of N,C,N-Pincer Metal Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              159
_journal_paper_doi               10.1021/om7009649
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C22 H34 Cl N2 Pd Ru, B F4, C H2 Cl2'
_chemical_formula_sum            'C23 H36 B Cl3 F4 N2 Pd Ru'
_chemical_formula_weight         741.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.055(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.77336(19)
_cell_length_b                   19.3029(5)
_cell_length_c                   14.73985(19)
_cell_measurement_reflns_used    35842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.74
_cell_volume                     2780.26(10)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'coordinates taken from isomorphous Pt compound'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0091
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51109
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+2.7071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                5973
_reflns_number_total             6382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om7009649-file003.cif
_cod_data_source_block           s3774a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4070718