Bis[1,3-bis(diphenylphosphino)propane-κ^2^<i>P</i>,<i>P</i>']nickel(0)
Davies, Sian C.; Duff, Samantha E.; Evans, David J.; Acta Crystallographica Section E 61 (2005) m571–m573; doi:10.1107/S1600536805005064

data_2205361
_publ_section_title
;
 Bis[1,3-bis(diphenylphosphino)propane-\k^2^<i>P</i>,<i>P</i>']nickel(0)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m571
_journal_page_last               m573
_journal_paper_doi               10.1107/S1600536805005064
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C27 H26 P2)2]'
_chemical_formula_moiety         'C54 H52 Ni P4'
_chemical_formula_structural     '[Ni (C27 H26 P2)2]'
_chemical_formula_sum            'C54 H52 Ni P4'
_chemical_formula_weight         883.55
_chemical_name_systematic
;
bis[1,3-bis(diphenylphosphino)propane]nickel(0)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.303(6)
_cell_length_b                   13.212(2)
_cell_length_c                   20.023(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4559(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1992)'
_computing_data_reduction        'CAD-4 Processing Program (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0080
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7286
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(EMPABS; Sheldrick et al., 1977)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.033P)^2^+0.7751P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4569
_reflns_number_total             6631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205361
_cod_database_fobs_code          2205361