Room temperature Z-selective hydrogenation of alkynes by hemilabile and non-innocent (NNN)Co(ii) catalysts
Sharma, Dipesh M.; Gouda, Chandrakant; Gonnade, Rajesh G.; Punji, Benudhar; Catalysis Science & Technology 12 (2022) 1843–1849; doi:10.1039/D2CY00027J

data_1566377
_publ_section_title
;
 Room temperature Z-selective hydrogenation of alkynes by hemilabile and
 non-innocent (NNN)Co(ii) catalysts
;
_journal_issue                   6
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1843
_journal_page_last               1849
_journal_paper_doi               10.1039/D2CY00027J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C15 H21 Cl2 Co N3'
_chemical_formula_sum            'C15 H21 Cl2 Co N3'
_chemical_formula_weight         373.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-30 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6500(9)
_cell_length_b                   24.8705(12)
_cell_length_c                   7.9667(5)
_cell_measurement_reflns_used    9581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.45
_cell_volume                     3298.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
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_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            49368
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.447
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker. 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0027P)^2^+12.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5975
_reflns_number_total             6459
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 1566376--1566377.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566377
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              33174