Bis(μ-3,5-dimethylpyrazolato-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) acetonitrile disolvate
Hai-Ping Huang; Qiong Wu; Guang-Quan Mei; Acta Crystallographica Section E 62 (2006) m3465–m3466; doi:10.1107/S1600536806048926

data_2211545
_publ_section_title
;Bis(\m-3,5-dimethylpyrazolato-\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) acetonitrile disolvate
;
_journal_coeditor_code           NG2152
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3465
_journal_page_last               m3466
_journal_paper_doi               10.1107/S1600536806048926
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Pd2 (C5 H7 N2)2 (C12 H12 N2)2] (P F6)2, 2C2 H3 N'
_chemical_formula_moiety
'C38 H44 F12 N10 P2 Pd2 2+, 2(F6 P -), 2C2 H3 N'
_chemical_formula_sum            'C38 H44 F12 N10 P2 Pd2'
_chemical_formula_weight         1143.57
_chemical_name_systematic
;
Bis(\m-3,5-dimethylpyrazolato-\k^2^N:N')bis[(4,4'-dimethyl-
2,2'-bipyridine-\k^2^N,N')palladium(II)] bis(hexafluorophosphate)
acetonitrile disolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7488(7)
_cell_length_b                   25.5058(9)
_cell_length_c                   25.5058(9)
_cell_measurement_reflns_used    7323
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0549
_cell_volume                     10245.3(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_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      293.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72334
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11087
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0771P)^2^+27.5536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                9713
_reflns_number_total             11087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2152.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2211545
_cod_database_fobs_code          2211545