<i>cis</i>-(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(isonicotinamide-κ<i>N</i>^1^)palladium(II) bis(hexafluoridophosphate)
Adrian, Rafael A.; Quintela, Brayan; Powell, Douglas R.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m1390–m1391; doi:10.1107/S1600536812043036

data_2236652
_publ_section_title
;
 <i>cis</i>-(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(isonicotinamide-\k<i>N</i>^1^)palladium(II)
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           SU2513
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1390
_journal_page_last               m1391
_journal_paper_doi               10.1107/S1600536812043036
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (C10 H8 N2) (C6 H6 N O2)2] (P F6)2'
_chemical_formula_moiety         'C22 H20 N6 O2 Pd 2+, 2(P F6 -)'
_chemical_formula_sum            'C22 H20 F12 N6 O2 P2 Pd'
_chemical_formula_weight         796.78
_chemical_name_systematic
;
<i>cis</i>-(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(isonicotinamide-
\k<i>N</i>^1^)palladium(II) bis(hexafluoridophosphate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.269(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.5920(14)
_cell_length_b                   13.8299(8)
_cell_length_c                   17.9092(12)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.05
_cell_measurement_theta_min      3.75
_cell_volume                     5572.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30116
_diffrn_reflns_theta_full        69.79
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    7.548
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0879P)^2^+9.8993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                3944
_reflns_number_total             5182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2513.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236652
_cod_database_fobs_code          2236652