Bis[μ-1,2-bis(diphenylphosphino)methane-κ^2^<i>P</i>:<i>P</i>']bis[(η^2^-ethene)nickel(0)] toluene disolvate
Langer, Jens; Fischer, Reinhald; Görls, Helmar; Walther, Dirk; Acta Crystallographica Section E 64 (2008) m412–m412; doi:10.1107/S1600536808002110

data_2217499
_publ_section_title
;Bis[\m-1,2-bis(diphenylphosphino)methane-\k^2^<i>P</i>:<i>P</i>']bis[(\h^2^-ethene)nickel(0)]
 toluene disolvate
;
_journal_coeditor_code           FJ2093
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m412
_journal_page_last               m412
_journal_paper_doi               10.1107/S1600536808002110
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni2 (C2 H4)2 (C25 H22 P2)2], 2C7 H8'
_chemical_formula_moiety         'C54 H52 Ni2 P4, 2(C7 H8)'
_chemical_formula_sum            'C68 H68 Ni2 P4'
_chemical_formula_weight         1126.52
_chemical_name_systematic
;
Bis[\m-1,2-bis(diphenylphosphino)methane-\k^2^<i>P</i>:<i>P</i>']bis[(\h^2^-
ethene)nickel(0)] toluene disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.566(4)
_cell_angle_beta                 78.727(4)
_cell_angle_gamma                78.689(7)
_cell_formula_units_Z            2
_cell_length_a                   13.0963(12)
_cell_length_b                   15.2367(16)
_cell_length_c                   15.6177(16)
_cell_measurement_reflns_used    16239
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.97
_cell_volume                     2853.1(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16239
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.8335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.634
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         11467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0857
_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^)+(0.0587P)^2^+15.5715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2331
_reflns_number_gt                8057
_reflns_number_total             11467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2093.cif
_cod_data_source_block           I
_cod_database_code               2217499
_cod_database_fobs_code          2217499