Thermal Switchability of N-Chelating Hoveyda-type Catalyst Containing a Secondary Amine Ligand
Żukowska, Karolina; Szadkowska, Anna; Pazio, Aleksandra E.; Woźniak, Krzysztof; Grela, Karol; Organometallics 31 (2012) 462–; doi:10.1021/om2011062

data_4068123
_publ_section_title
;
 Thermal Switchability of N-Chelating Hoveyda-type Catalyst Containing a
 Secondary Amine Ligand
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              462
_journal_paper_doi               10.1021/om2011062
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C35 H39 Cl2 N3 Ru'
_chemical_formula_sum            'C35 H39 Cl2 N3 Ru'
_chemical_formula_weight         673.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.305(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6121(9)
_cell_length_b                   10.5242(6)
_cell_length_c                   20.7757(12)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.58
_cell_volume                     3143.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Ortep-3 for Windows: L. J. Farrugia, J. Appl. Cryst (1997), 30, 565.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21888
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G&#x00F6;ttingen, Germany.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3375
_reflns_number_total             5748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2011062_si_007.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4068123