Bis{1-[2-(diphenylphosphino)ethyl]-3-ethylimidazol-2-ylidene}palladium(II) bis(hexafluoridophosphate) acetonitrile 2.85-solvate
Aziza, A. Ahmida; Flörke, Ulrich; Egold, Hans; Henkel, Gerald; Acta Crystallographica Section E 66 (2010) m522–; doi:10.1107/S160053681001319X

data_2226007
_publ_section_title
;
 Bis{1-[2-(diphenylphosphino)ethyl]-3-ethylimidazol-2-ylidene}palladium(II)
 bis(hexafluoridophosphate) acetonitrile 2.85-solvate
;
_journal_coeditor_code           WM2316
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m522
_journal_paper_doi               10.1107/S160053681001319X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C19 H21 N2 P)2] (P F6)2 , 2.85C2 H3 N'
_chemical_formula_moiety
'C38 H42 N4 P2 Pd 2+ , 2P F6 - , 2.86C H3 C N'
_chemical_formula_sum            'C43.72 H50.58 F12 N6.86 P4 Pd'
_chemical_formula_weight         1130.45
_chemical_name_systematic
;
Bis{1-[2-(diphenylphosphino)ethyl]-3-ethyl-imidazol-2-ylidene}palladium(II)
bis(hexafluoridophosphate) acetonitrile 2.85-solvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                77.490(4)
_cell_angle_beta                 83.580(5)
_cell_angle_gamma                85.301(4)
_cell_formula_units_Z            2
_cell_length_a                   11.114(2)
_cell_length_b                   11.343(2)
_cell_length_c                   20.243(4)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.30
_cell_volume                     2471.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20500
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0605P)^2^+3.0770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                9025
_reflns_number_total             10802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2316.cif
_cod_data_source_block           I
_cod_database_code               2226007
_cod_database_fobs_code          2226007