Stable, Well-Defined Nickel(0) Catalysts for Catalytic C-C and C-N Bond Formation.
Nett, Alex J.; Cañellas, Santiago; Higuchi, Yuki; Robo, Michael T.; Kochkodan, Jeanne M.; Haynes, 2nd, M Taylor; Kampf, Jeff W.; Montgomery, John; ACS catalysis 8 (2018) 6606–6611; doi:10.1021/acscatal.8b02187

data_4515671
_publ_section_title
;
 Stable, Well-Defined Nickel(0) Catalysts for Catalytic C-C and C-N Bond
 Formation.
;
_journal_issue                   7
_journal_name_full               'ACS catalysis'
_journal_page_first              6606
_journal_page_last               6611
_journal_paper_doi               10.1021/acscatal.8b02187
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C87 H72 N2 Ni O6, 2(C4 H8 O) [+ solvent]'
_chemical_formula_sum            'C97 H92 N2 Ni O8.5'
_chemical_formula_weight         1480.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                93.854(2)
_cell_angle_beta                 102.679(2)
_cell_angle_gamma                118.290(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0561(3)
_cell_length_b                   14.8060(4)
_cell_length_c                   22.1265(3)
_cell_measurement_reflns_used    39385
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      69.0990
_cell_measurement_theta_min      3.4360
_cell_volume                     3876.59(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59080
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.330
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         14015
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0554P)^2^+3.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13327
_reflns_number_total             14015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b02187_si_003.cif
_cod_data_source_block           ajn3146_sq
_cod_original_cell_volume        3876.58(16)
_cod_original_formula_sum        'C97 H92 N2 Ni O8.50'
_cod_database_code               4515671
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              52302
_shelx_hkl_checksum              69445
_shelx_fab_checksum              37910