[(NHC)CoR<sub>2</sub>]: pre-catalysts for homogeneous olefin and alkyne hydrogenation.
Enachi, Andreea; Baabe, Dirk; Zaretzke, Marc-Kevin; Schweyen, Peter; Freytag, Matthias; Raeder, Jan; Walter, Marc D.; Chemical communications (Cambridge, England) 54 (2018) 13798–13801; doi:10.1039/c8cc08891h

data_7122645
_publ_section_title
;
 [(NHC)CoR<sub>2</sub>]: pre-catalysts for homogeneous olefin and alkyne
 hydrogenation.
;
_journal_issue                   98
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13798
_journal_page_last               13801
_journal_paper_doi               10.1039/c8cc08891h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C22 H54 Co P2 Si2'
_chemical_formula_weight         495.70
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-25 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.618(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4900(7)
_cell_length_b                   10.6608(4)
_cell_length_c                   17.9769(7)
_cell_measurement_reflns_used    12329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7100
_cell_measurement_theta_min      5.0600
_cell_volume                     2872.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28582
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         76.24
_diffrn_reflns_theta_min         5.09
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0316P)^2^+2.4614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2909
_reflns_number_total             2997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc08891h2.cif
_cod_data_source_block           ae35fr
_cod_depositor_comments
'Adding full bibliography for 7122642--7122652.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7122645