Stabilization of Nickel Complexes with Ni0···H–N Bonding Interactions Using Sterically Demanding Cyclic Diphosphine Ligands
Wiedner, Eric S.; Yang, Jenny Y.; Chen, Shentan; Raugei, Simone; Dougherty, William G.; Kassel, W. Scott; Helm, Monte L.; Bullock, R. Morris; Rakowski DuBois, M.; DuBois, Daniel L.; Organometallics 31 (2012) 144–; doi:10.1021/om200709z

data_4067814
_publ_section_title
;
 Stabilization of Nickel Complexes with Ni0&#x00B7;&#x00B7;&#x00B7;H--N
 Bonding Interactions Using Sterically Demanding Cyclic Diphosphine
 Ligands
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              144
_journal_paper_doi               10.1021/om200709z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C74 H111 B1.5 Co1.5 F6 N7 P6'
_chemical_formula_weight         1503.13
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.718(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.876(4)
_cell_length_b                   11.517(3)
_cell_length_c                   43.545(12)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.20
_cell_measurement_theta_min      2.66
_cell_volume                     7457(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            99242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.066
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         28678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                15033
_reflns_number_total             28678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200709z_si_002.cif
_cod_data_source_block           pnl077
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7457(4)
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C74 H111 B1.50 Co1.50 F6 N7 P6'
_cod_database_code               4067814