Phosphine-Free Pincer Cobalt Catalyst Precursors for the Selective Hydrogenation of Olefins
Puylaert, Pim; Dell'Acqua, Andrea; El Ouahabi, Fatima; Spannenberg, Anke; Roisnel, Thierry; Lefort, Laurent; Hinze, Sandra; Tin, Sergey; de Vries, Johannes G.; Catalysis Science & Technology  (2019) –; doi:10.1039/C8CY02218F

data_1550280
_publ_section_title
;
 Phosphine-Free Pincer Cobalt Catalyst Precursors for the Selective
 Hydrogenation of Olefins
;
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_paper_doi               10.1039/C8CY02218F
_journal_year                    2019
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H18 Cl2 Co N2 S'
_chemical_formula_sum            'C11 H18 Cl2 Co N2 S'
_chemical_formula_weight         340.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.210(4)
_cell_angle_beta                 98.899(4)
_cell_angle_gamma                99.291(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0681(9)
_cell_length_b                   9.0140(12)
_cell_length_c                   12.2372(15)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5147
_cell_measurement_theta_min      2.4404
_cell_measurement_wavelength     0.71073
_cell_volume                     713.18(16)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14675
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.135
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       prism
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.4136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3005
_reflns_number_total             3215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cy02218f2.cif
_cod_data_source_block           PP030
_cod_database_code               1550280
_shelx_res_checksum              69635
_shelx_hkl_checksum              70480