A bimetallic nickel-gallium complex catalyzes CO2 hydrogenation via the intermediacy of an anionic d(10) nickel hydride.
Cammarota, Ryan C.; Vollmer, Matthew V.; Xie, Jing; Ye, Jingyun; Linehan, John C.; Burgess, Samantha A.; Appel, Aaron M.; Gagliardi, Laura; Lu, Connie C.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b07911

data_4126510
_publ_section_title
;
 A bimetallic nickel-gallium complex catalyzes CO2 hydrogenation via the
 intermediacy of an anionic d(10) nickel hydride.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07911
_journal_year                    2017
_chemical_formula_moiety         C76H91GaN5NiO2P5
_chemical_formula_sum            'C76 H91 Ga N5 Ni O2 P5'
_chemical_formula_weight         1389.81
_chemical_name_common            '[LGaNi(CO2H)][PPN]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.669(2)
_cell_angle_beta                 105.203(2)
_cell_angle_gamma                92.850(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2791(6)
_cell_length_b                   15.7374(10)
_cell_length_c                   20.7033(13)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.29
_cell_volume                     3466.2(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX 3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       '\f and ]w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76891
_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         30.533
_diffrn_reflns_theta_min         2.227
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6936
_refine_diff_density_max         2.258
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_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         21129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0542P)^2^+7.7179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15558
_reflns_number_total             21129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07911_si_002.cif
_cod_data_source_block           mo_17134_0m
_cod_database_code               4126510
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              50290
_shelx_hkl_checksum              38703