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_4511611
_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         'C34 H37 N6 O Ru, Br, C H4 O'
_chemical_formula_sum            'C35 H41 Br N6 O2 Ru'
_chemical_formula_weight         758.72
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.522(1)
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_cell_length_b                   11.4791(3)
_cell_length_c                   30.4353(7)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.88
_cell_volume                     7240.2(3)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHEXLS-97
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.965
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+13.2393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7514
_reflns_number_total             8298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs500720y_si_002.cif
_cod_data_source_block           l0605a
_cod_depositor_comments
'Adding full bibliography for 4511609--4511614.cif.'
_cod_database_code               4511611
_shelxl_version_number           2013-4
_shelx_res_checksum              76756
_shelx_hkl_checksum              99128
_shelx_fab_checksum              5957