Bis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)palladium(II) bis(tetrafluoroborate) acetonitrile monosolvate
Duong, Adam; Wuest, James D.; Maris, Thierry; Acta Crystallographica Section E 68 (2012) m1347–m1348; doi:10.1107/S1600536812041591

data_2236608
_publ_section_title
;
 Bis(2,2'-bipyrimidine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)palladium(II)
 bis(tetrafluoroborate) acetonitrile monosolvate
;
_journal_coeditor_code           RZ5009
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1347
_journal_page_last               m1348
_journal_paper_doi               10.1107/S1600536812041591
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd (C8 H6 N4)2] (B F4)2 , C2 H3 N'
_chemical_formula_moiety         'C16 H12 N8 Pd, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C18 H15 B2 F8 N9 Pd'
_chemical_formula_weight         637.41
_chemical_name_systematic
;
Bis(2,2'-bipyrimidine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)palladium(II)
bis(tetrafluoroborate) acetonitrile monosolvate
;
_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
_cell_angle_beta                 108.6130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0686(4)
_cell_length_b                   18.1126(4)
_cell_length_c                   14.8351(3)
_cell_measurement_reflns_used    20829
_cell_measurement_temperature    200
_cell_measurement_theta_max      68.80
_cell_measurement_theta_min      3.55
_cell_volume                     4601.13(17)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2003)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2003)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2003)'
_computing_molecular_graphics
'<i>SHELXTL</i> (Sheldrick, 2008) and <i>Materials Studio</i> (Accelrys, 2002)'
_computing_publication_material
'<i>UdMX</i> (Maris, 2004) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31076
_diffrn_reflns_theta_full        68.86
_diffrn_reflns_theta_max         68.86
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    7.381
_exptl_absorpt_correction_T_max  0.4780
_exptl_absorpt_correction_T_min  0.3107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.747
_refine_ls_extinction_coef       0.000355(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+11.6117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                4006
_reflns_number_total             4246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236608
_cod_database_fobs_code          2236608