Latent Thermo-Switchable Olefin Metathesis Initiators Bearing a Pyridyl-Functionalized Chelating Carbene: Influence of the Leaving Group’s Rigidity on the Catalyst’s Performance
Szadkowska, Anna; Gstrein, Xaver; Burtscher, Daniel; Jarzembska, Katarzyna; Woźniak, Krzysztof; Slugovc, Christian; Grela, Karol; Organometallics 29 (2010) 117–; doi:10.1021/om900857w

data_4067327
_publ_section_title
;
 Latent Thermo-Switchable Olefin Metathesis Initiators Bearing a
 Pyridyl-Functionalized Chelating Carbene: Influence of the Leaving
 Group&#x2019;s Rigidity on the Catalyst&#x2019;s Performance
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              117
_journal_paper_doi               10.1021/om900857w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C35 H35 Cl2 N3 O0.5 Ru'
_chemical_formula_weight         677.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.7896(14)
_cell_length_b                   33.7896(14)
_cell_length_c                   11.2009(6)
_cell_measurement_temperature    100(2)
_cell_volume                     12788.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14675
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.688
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5568
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         14675
_refine_ls_number_restraints     728
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          1.321
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+16.0159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                8215
_reflns_number_total             14675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900857w_si_002.cif
_cod_data_source_block           cosbc01
_cod_original_formula_sum        'C35 H35 Cl2 N3 O0.50 Ru'
_cod_database_code               4067327