<i>cis</i>-Bis(μ-5-phenyl-3-<i>p</i>-tolylpyrazolato-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)] <i>trans</i>-bis(μ-5-phenyl-3-<i>p</i>-tolylpyrazolato-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)] tetrakis(tetrafluoridoborate) acetonitrile octasolvate monohydrate
Hai-Ping Huang; Hong-Wei Ma; Yi-Zhi Li; Acta Crystallographica Section E 63 (2007) m1089–m1091; doi:10.1107/S1600536807011841

data_2213001
_publ_section_title
;<i>cis</i>-Bis(\m-5-phenyl-3-<i>p</i>-tolylpyrazolato-\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)]
 <i>trans</i>-bis(\m-5-phenyl-3-<i>p</i>-tolylpyrazolato-\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)]
 tetrakis(tetrafluoridoborate) acetonitrile octasolvate monohydrate
;
_journal_coeditor_code           SI2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1089
_journal_page_last               m1091
_journal_paper_doi               10.1107/S1600536807011841
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C56 H50 N8)]2 (B F4)4, 8C2 H3 N, H2 O'
_chemical_formula_moiety
'2(C56 H50 N8 Pd2 2+), 4(B F4 -), 8(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C128 H126 B4 F16 N24 O Pd4'
_chemical_formula_weight         2789.37
_chemical_name_systematic
;
cis-Bis(\m-5-phenyl-3-p-tolylpyrazolato-\k^2^N:N')bis[(4,4'-dimethyl-2,2'-
bipyridine-\k^2^N,N')palladium(II)]
trans-bis(\m-5-phenyl-3-p-tolylpyrazolato-\k^2^N:N')-bis[(4,4'-dimethyl-2,2'-
bipyridine-\k^2^N,N')palladium(II)] tetrakis(tetrafluoridoborate)
acetonitrile octasolvate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.411(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7413(10)
_cell_length_b                   21.5244(7)
_cell_length_c                   28.4239(11)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      0.73
_cell_volume                     13726.0(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1999)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44262
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1629
_refine_ls_number_reflns         26322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0588
_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^)+(0.09P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                19111
_reflns_number_total             26322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2007.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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      'P 21/c'
_cod_database_code               2213001
_cod_database_fobs_code          2213001