Neutral and cationic methallyl nickel complexes in alkene activation: a combined DFT, ESI-MS and chemometric approach
Trofymchuk, Oleksandra S.; Ortega, Daniela E.; Cortés-Arriagada, Diego; Pereira, Alfredo; Daniliuc, Constantin G.; Klitzke, Clecio F.; Santos, Leonardo S.; Rojas, Rene S.; Catalysis Science & Technology 11 (2021) 7475–7485; doi:10.1039/D1CY01595H

data_1564764
_publ_section_title
;
 Neutral and cationic methallyl nickel complexes in alkene activation: a
 combined DFT, ESI-MS and chemometric approach
;
_journal_issue                   22
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              7475
_journal_page_last               7485
_journal_paper_doi               10.1039/D1CY01595H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C60 H48 B F24 N3 Ni'
_chemical_formula_weight         1336.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6058(3)
_cell_length_b                   36.2340(8)
_cell_length_c                   13.4322(4)
_cell_measurement_reflns_used    10323
_cell_measurement_temperature    223.(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.84
_cell_volume                     6132.5(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection
;

Collect (Nonius B.V., 1998)
;
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223.(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.1390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44301
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.87
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     925
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.0927
_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^)+(0.0485P)^2^+23.7166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                5243
_reflns_number_total             10535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy01595h2.cif
_cod_data_source_block           dan7953
_cod_depositor_comments          'Adding full bibliography for 1564764.cif.'
_cod_database_code               1564764
_shelx_res_checksum              39904