Predicting the Cis-Trans Dichloro Configuration of Group 15-16 Chelated Ruthenium Olefin Metathesis Complexes: A DFT and Experimental Study
Charles E. Diesendruck; Eyal Tzur; Amos Ben-Asuly; Israel Goldberg; Bernd F. Straub; N. Gabriel Lemcoff; Inorganic Chemistry 48 (2009) 10819–10825; doi:10.1021/ic901444c

data_4303609
_publ_section_title
;
Predicting the Cis-Trans Dichloro Configuration of Group 15-16 Chelated
Ruthenium Olefin Metathesis Complexes: A DFT and Experimental Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10819
_journal_page_last               10825
_journal_paper_doi               10.1021/ic901444c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H41 Cl2 N2 P Ru, C H2 Cl2'
_chemical_formula_sum            'C41 H43 Cl4 N2 P Ru'
_chemical_formula_weight         837.61
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.8823(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2412(12)
_cell_length_b                   15.1628(9)
_cell_length_c                   25.3001(11)
_cell_measurement_reflns_used    14214
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.41
_cell_volume                     8629.4(8)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.3 deg. \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52407
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         15798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+10.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                12034
_reflns_number_total             15798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901444c_si_002_2.cif
_cod_data_source_block           lem17sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303609