<i>trans</i>-Dichloridobis[(pyridin-4-yl)boronic acid-κ<i>N</i>]palladium(II) dimethyl sulfoxide disolvate
Duong, Adam; Wuest, James D.; Maris, Thierry; Acta Crystallographica Section E 67 (2011) m518–; doi:10.1107/S1600536811010713

data_2230058
_publ_section_title
;
 <i>trans</i>-Dichloridobis[(pyridin-4-yl)boronic
 acid-\k<i>N</i>]palladium(II) dimethyl sulfoxide disolvate
;
_journal_coeditor_code           KP2316
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m518
_journal_paper_doi               10.1107/S1600536811010713
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd Cl2 (C5 H6 B N O2)2], 2C2 H6 O S'
_chemical_formula_moiety         'C10 H12 B2 Cl2 N2 O4 Pd, 2(C2 H6 O S)'
_chemical_formula_sum            'C14 H24 B2 Cl2 N2 O6 Pd S2'
_chemical_formula_weight         579.39
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis[(pyridin-4-yl)boronic acid-\k<i>N</i>]palladium(II)
dimethyl sulfoxide disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.687(3)
_cell_angle_beta                 82.248(3)
_cell_angle_gamma                77.456(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2629(4)
_cell_length_b                   8.1515(5)
_cell_length_c                   11.7761(7)
_cell_measurement_reflns_used    4582
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      3.82
_cell_volume                     576.00(6)
_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      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6942
_diffrn_reflns_theta_full        72.19
_diffrn_reflns_theta_max         72.19
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    10.616
_exptl_absorpt_correction_T_max  0.4277
_exptl_absorpt_correction_T_min  0.2524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.868
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2031
_reflns_number_total             2135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2316.cif
_cod_data_source_block           I
_cod_database_code               2230058
_cod_database_fobs_code          2230058