Bis(μ-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)
Hai-Ping Huang; Qiong Wu; Li-Xia Liu; Qing-Fu Song; Acta Crystallographica Section E 63 (2007) m458–m459; doi:10.1107/S1600536807000803

data_2212304
_publ_section_title
;Bis(\m-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)
;
_journal_coeditor_code           NG2188
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m458
_journal_page_last               m459
_journal_paper_doi               10.1107/S1600536807000803
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C15 H11 N2)2 (C12 H12 N2)2] (P F6)2'
_chemical_formula_moiety         'C54 H46 N8 Pd2 2+, 2(P F6 -)'
_chemical_formula_sum            'C54 H46 F12 N8 P2 Pd2'
_chemical_formula_weight         1309.73
_chemical_name_systematic
;
Bis(\m-3,5-diphenylpyrazolato-\k^2^N:N')bis[(4,4'-dimethyl-2,2'-
bipyridine-\k^2^N,N')palladium(II)] bis(hexafluorophosphate)
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   38.2597(8)
_cell_length_b                   38.2597
_cell_length_c                   12.3356(6)
_cell_measurement_reflns_used    13146
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      2.0582
_cell_volume                     15637.7(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       '\f? \w?'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40292
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Program?; Reference?)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.087
_refine_diff_density_min         -1.442
_refine_ls_abs_structure_details 'Flack (1983), with 4023 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0694
_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^)+(0.154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                7667
_reflns_number_total             8178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2188.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               2212304
_cod_database_fobs_code          2212304