Concerted aryl-sulfur reductive elimination from PNP pincer-supported Co(iii) and subsequent Co(i)/Co(iii) comproportionation.
Foley, Bryan J.; Palit, Chandra Mouli; Bhuvanesh, Nattamai; Zhou, Jia; Ozerov, Oleg V.; Chemical science 11 (2020) 6075–6084; doi:10.1039/d0sc01813a

data_1558084
_publ_section_title
;
 Concerted aryl-sulfur reductive elimination from PNP pincer-supported
 Co(iii) and subsequent Co(i)/Co(iii) comproportionation.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6075
_journal_page_last               6084
_journal_paper_doi               10.1039/d0sc01813a
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C34 H48 Co N O2 P2'
_chemical_formula_weight         623.60
_chemical_name_common            (PNP)Co(Ph)(OAc)
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-09-17 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.023(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.340(6)
_cell_length_b                   13.858(3)
_cell_length_c                   14.143(3)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      57.509
_cell_measurement_theta_min      4.450
_cell_volume                     6454(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.912
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0430P)^2^+4.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6839
_reflns_number_total             7986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01813a4.cif
_cod_data_source_block           monoc2c2
_cod_depositor_comments
;Adding full bibliography for 1558082--1558084.cif.

 Adding full bibliography for 1558082--1558084.cif.
;
_cod_original_cell_volume        6453(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558084
_shelxl_version_number           2014-1
_shelx_res_checksum              41018