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_7713204
_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_formula_moiety         'C20.50 H17.50 Ni0.33 P Si0.33'
_chemical_formula_sum            'C20.5 H17.5 Ni0.33 P Si0.33'
_chemical_formula_weight         323.75
_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                   21.7616(2)
_cell_length_b                   21.7616(2)
_cell_length_c                   21.7616(2)
_cell_measurement_reflns_used    1181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.785
_cell_measurement_theta_min      4.063
_cell_volume                     10305.58(16)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.2016
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            239227
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.785
_diffrn_reflns_theta_min         4.063
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       0.00020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0887P)^2^+1.1679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3087
_reflns_number_total             3542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01328f2.cif
_cod_data_source_block           cvm004_final
_cod_original_cell_volume        10305.6(3)
_cod_original_formula_sum        'C20.50 H17.50 Ni0.33 P Si0.33'
_cod_database_code               7713204
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              62843