Stable Dihydrogen Complexes of Cobalt(-I) Suggest an Inverse trans-Influence of Lewis Acidic Group 13 Metalloligands.
Vollmer, Matthew V.; Xie, Jing; Lu, Connie C.; Journal of the American Chemical Society 139 (2017) 6570–6573; doi:10.1021/jacs.7b02870

data_4131282
_publ_section_title
;
 Stable Dihydrogen Complexes of Cobalt(-I) Suggest an Inverse
 trans-Influence of Lewis Acidic Group 13 Metalloligands.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6570
_journal_page_last               6573
_journal_paper_doi               10.1021/jacs.7b02870
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C39 H60 Co In N4 P3, C16 H29.30 Li O4, 0.325(C6 H14), 0.175(C6 H6)'
_chemical_formula_sum            'C58 H94.9 Co In Li N4 O4 P3'
_chemical_formula_weight         1185.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.560(8)
_cell_angle_beta                 90.383(10)
_cell_angle_gamma                103.728(10)
_cell_formula_units_Z            2
_cell_length_a                   11.409(2)
_cell_length_b                   12.130(2)
_cell_length_c                   23.099(4)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      61.036
_cell_measurement_theta_min      4.597
_cell_volume                     3067.8(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      127(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  BrukerPhoton
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.298
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   North1962
_exptl_crystal_colour            yellow
_exptl_crystal_description       plate
_exptl_crystal_F_000             1253.80
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         18676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+7.0346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14117
_reflns_number_total             18676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02870_si_001.cif
_cod_data_source_block           mo_17004_0m_a
_cod_original_cell_volume        3067.9(10)
_cod_original_formula_sum        'C58 H94.90 Co In Li N4 O4 P3'
_cod_database_code               4131282
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              3031
_shelx_hkl_checksum              93166