Enhanced Catalytic Activity of Nickel Complexes of an Adaptive Diphosphine-Benzophenone Ligand in Alkyne Cyclotrimerization.
Orsino, Alessio F.; Gutiérrez Del Campo, Manuel; Lutz, Martin; Moret, Marc-Etienne; ACS catalysis 9 (2019) 2458–2481; doi:10.1021/acscatal.8b05025

data_4514869
_publ_section_title
;
 Enhanced Catalytic Activity of Nickel Complexes of an Adaptive
 Diphosphine-Benzophenone Ligand in Alkyne Cyclotrimerization.
;
_journal_issue                   3
_journal_name_full               'ACS catalysis'
_journal_page_first              2458
_journal_page_last               2481
_journal_paper_doi               10.1021/acscatal.8b05025
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C49 H39 N Ni O P2'
_chemical_formula_sum            'C49 H39 N Ni O P2'
_chemical_formula_weight         778.46
_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   difmap
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 103.789(2)
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_cell_volume                     1926.26(13)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0449
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44040
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.784
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.8277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
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_exptl_crystal_size_min          0.04
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_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0461P)^2^+0.8712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6688
_reflns_number_total             8867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b05025_si_002.cif
_cod_data_source_block           l0903a
_cod_database_code               4514869
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              50339
_shelx_hkl_checksum              68575