Homogeneous versus MOF-supported catalysis: A direct comparison of catalytic hydroboration at Ni tripodal P3E (E = Si, Ge) complexes
Barrios-Vargas, Luz Jimena; Abeynayake, Niroshani Samitri; Secrist, Carlee; Le, Nghia; Webster, Charles Edwin; Donnadieu, Bruno; Kaphan, David M.; Roy, Amitava; Ibarra, Ilich A.; Montiel-Palma, Virginia; Dalton Transactions  (2023) –; doi:10.1039/D3DT01328F

data_7713203
_publ_section_title
;
 Homogeneous versus MOF-supported catalysis: A direct comparison of
 catalytic hydroboration at Ni tripodal P3E (E = Si, Ge) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01328F
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C20.98 H18.31 Ge0.33 Ni0.33 P'
_chemical_formula_sum            'C20.98 H18.31 Ge0.33 Ni0.33 P'
_chemical_formula_weight         345.17
_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   21.7872(3)
_cell_length_b                   21.7872(3)
_cell_length_c                   21.7872(3)
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      74.539
_cell_measurement_theta_min      4.058
_cell_volume                     10342.0(2)
_computing_cell_refinement       'APEX4 v2021.4-0'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'Saint, APEX4 v2021.4-0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2021.4-0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1807
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            189105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.539
_diffrn_reflns_theta_min         4.058
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             4301
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+5.8694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3165
_reflns_number_total             3549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01328f2.cif
_cod_data_source_block           cvm003_a
_cod_original_cell_volume        10342.0(4)
_cod_database_code               7713203
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              99202