Lutidine-Derived Ru-CNC Hydrogenation Pincer Catalysts with Versatile Coordination Properties
Filonenko, Georgy A.; Cosimi, Elena; Lefort, Laurent; Conley, Matthew P.; Copéret, Christophe; Lutz, Martin; Hensen, Emiel J. M.; Pidko, Evgeny A.; ACS Catalysis 4 (2014) 2667–; doi:10.1021/cs500720y

data_4511609
_publ_section_title
;
 Lutidine-Derived Ru-CNC Hydrogenation Pincer Catalysts with Versatile
 Coordination Properties
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              2667
_journal_paper_doi               10.1021/cs500720y
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C32 H34 Br0.56 Cl0.44 N5 O Ru'
_chemical_formula_sum            'C32 H34 Br0.56 Cl0.44 N5 O Ru'
_chemical_formula_weight         666.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 111.282(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6916(3)
_cell_length_b                   19.3357(3)
_cell_length_c                   12.8728(3)
_cell_measurement_reflns_used    39586
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      1.70
_cell_volume                     3407.43(12)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43803
_diffrn_reflns_theta_full        33.20
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         13049
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.2628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                12371
_reflns_number_total             13049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs500720y_si_002.cif
_cod_data_source_block           l0460a
_cod_depositor_comments
'Adding full bibliography for 4511609--4511614.cif.'
_cod_original_cell_volume        3407.42(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4511609