Synthesis and Coordination Chemistry of a Tridentateo-Phenylene-Bridged Diphosphine−NHC System
Steinke, Tobias; Shaw, Bryan K.; Jong, Howard; Patrick, Brian O.; Fryzuk, Michael D.; Organometallics 28 (2009) 2830–; doi:10.1021/om9000764

data_4069220
_publ_section_title
;
 Synthesis and Coordination Chemistry of a Tridentateo-Phenylene-Bridged
 Diphosphine&#x2212;NHC System
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2830
_journal_paper_doi               10.1021/om9000764
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C27 H40.91 F6 N2 Ni P3'
_chemical_formula_weight         659.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                90.000(5)
_cell_angle_beta                 108.854(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.642(5)
_cell_length_b                   19.705(5)
_cell_length_c                   12.658(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2984.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26665
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          1.077
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.4870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                6843
_reflns_number_total             7281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9000764_si_003.cif
_cod_data_source_block           mf675
_cod_database_code               4069220