Nickel(I) Aryl Species: Synthesis, Properties, and Catalytic Activity.
Beromi, Megan Mohadjer; Banerjee, Gourab; Brudvig, Gary W.; Hazari, Nilay; Mercado, Brandon Q.; ACS catalysis 8 (2018) 2526–2533; doi:10.1021/acscatal.8b00546

data_4515821
_publ_section_title
;
 Nickel(I) Aryl Species: Synthesis, Properties, and Catalytic Activity.
;
_journal_issue                   3
_journal_name_full               'ACS catalysis'
_journal_page_first              2526
_journal_page_last               2533
_journal_paper_doi               10.1021/acscatal.8b00546
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C49 H51 Fe Ni P2 (C4 H10 O)'
_chemical_formula_sum            'C53 H61 Fe Ni O P2'
_chemical_formula_weight         890.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.0230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2235(10)
_cell_length_b                   16.3932(11)
_cell_length_c                   19.5487(14)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      2.3
_cell_volume                     4513.5(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      566(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            158320
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.966
_diffrn_reflns_theta_min         3.138
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.2594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7354
_reflns_number_total             8172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b00546_si_002.cif
_cod_data_source_block           '_(dppf)NiI(2,4,6-iPr3C6H2)'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515821
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.499
_shelx_res_checksum              51901
_shelx_hkl_checksum              88828