Bis(μ-4-benzyl-3,5-diphenylpyrazolato-κ^2^<i>N</i>:<i>N</i>')bis[(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')palladium(II)] bis(hexafluorophosphate) diethyl ether monosolvate monohydrate
Hai-Ping Huang; Li-Xia Liu; Acta Crystallographica Section E 63 (2007) m1875–m1876; doi:10.1107/S1600536807028401

data_2214391
_publ_section_title
;Bis(\m-4-benzyl-3,5-diphenylpyrazolato-\k^2^<i>N</i>:<i>N</i>')bis[(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')palladium(II)]
 bis(hexafluorophosphate) diethyl ether monosolvate monohydrate
;
_journal_coeditor_code           SI2018
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1875
_journal_page_last               m1876
_journal_paper_doi               10.1107/S1600536807028401
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Pd2 (C22 H17 N2)2 (C12 H12 N2)2] (P F6)2 , C4 H10 O , H2 O'
_chemical_formula_moiety
'C68 H58 N8 Pd2 2+ , 2F6 P - , C4 H10 O , H2 O'
_chemical_formula_sum            'C72 H70 F12 N8 O2 P2 Pd2'
_chemical_formula_weight         1582.10
_chemical_name_systematic
;
Bis(\m-4-benzyl-3,5-diphenylpyrazolato-\k^2^<i>N</i>:<i>N</i>')bis[(4,4'-\
dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')palladium(II)]
bis(hexafluoridophosphate) diethyl ether monosolvate monohydrate
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.1138(3)
_cell_length_b                   22.1138(3)
_cell_length_c                   12.8884(2)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.930
_cell_measurement_theta_min      2.427
_cell_volume                     5458.29(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47040
_diffrn_reflns_theta_full        28.290
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.8080
_exptl_absorpt_correction_T_min  0.7556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.739
_refine_ls_abs_structure_details 'Flack (1983), with 4168 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         9007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0859P)^2^+2.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                8156
_reflns_number_total             9007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2018.cif
_cod_data_source_block           I
_cod_database_code               2214391
_cod_database_fobs_code          2214391