Catalytic acceptorless dehydrogenation of alcohols using cobalt(i) pincer complexes supported by a P–GeH–P ligand
Liu, Yu-Chao; Cao, Dun-Xu; Ban, Qi-Yang; Ma, Wen-Jie; Xiao, Bin; Chemical Communications 61 (2025) 6917–6920; doi:10.1039/D5CC01050K

data_7134404
_publ_section_title
;
 Catalytic acceptorless dehydrogenation of alcohols using cobalt(i) pincer
 complexes supported by a P--GeH--P ligand
;
_journal_issue                   38
_journal_name_full               'Chemical Communications'
_journal_page_first              6917
_journal_page_last               6920
_journal_paper_doi               10.1039/D5CC01050K
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C38 H29 Co Ge O2 P2'
_chemical_formula_sum            'C38 H29 Co Ge O2 P2'
_chemical_formula_weight         711.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2mfxqq
_audit_creation_date             2022-07-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-03-27 deposited with the CCDC.	2025-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.354(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4565(5)
_cell_length_b                   14.8378(7)
_cell_length_c                   10.8171(5)
_cell_measurement_reflns_used    7663
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.864
_cell_measurement_theta_min      3.562
_cell_volume                     1675.41(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      213.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15283
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.003
_diffrn_reflns_theta_min         3.561
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.208
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1748 before and 0.0969 after correction.
The Ratio of minimum to maximum transmission is 0.5914.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.186(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1006P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.831
_reflns_Friedel_fraction_max     0.818
_reflns_number_gt                4679
_reflns_number_total             5798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01050k2.cif
_cod_data_source_block           220705bqy_0m
_cod_depositor_comments
'Adding full bibliography for 7134401--7134405.cif.'
_cod_database_code               7134404
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.817
_shelx_estimated_absorpt_t_min   0.757
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.814(13)
 0.186(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
3.b Fitted hexagon refined as free rotating group:
 C20(C21,C22,C23,C24,C19), C25(C26,C27,C28,C29,C30), C31(C32,C33,C34,C35,C36)
;
_shelx_res_checksum              25656
_shelx_hkl_checksum              33241
_olex2_submission_special_instructions 'No special instructions were received'