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_4131281
_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 Ga N4 P3, C39 H58.50 Co Ga N4 P3, C16 H31 Li O4, C16 H30.5 Li O4'
_chemical_formula_sum            'C110 H180 Co2 Ga2 Li2 N8 O8 P6'
_chemical_formula_weight         2199.62
_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                83.330(3)
_cell_angle_beta                 85.737(2)
_cell_angle_gamma                87.113(3)
_cell_formula_units_Z            2
_cell_length_a                   15.7589(11)
_cell_length_b                   16.9042(14)
_cell_length_c                   21.5439(17)
_cell_measurement_reflns_used    9143
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      61.430
_cell_measurement_theta_min      4.749
_cell_volume                     5679.5(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  BrukerPhoton
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            128939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   North1968
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         34842
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0411P)^2^+6.0309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20999
_reflns_number_total             34842
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02870_si_001.cif
_cod_data_source_block           mo_17003_0m_a
_cod_database_code               4131281
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              94529
_shelx_hkl_checksum              38507