Di-μ-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
Adrian, Rafael A.; Benson, Ronald E.; Daniels, Lee M.; Tiekink, Edward R. T.; Walmsley, Judith A.; Acta Crystallographica Section E 62 (2006) m601–m603; doi:10.1107/S1600536806005782

data_2208341
_publ_section_title
;
 Di-\m-hydroxo-bis[(2,2'-bipyridine)palladium(II)]
 trifluoromethanesulfonate
;
_journal_coeditor_code           HG2008
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m601
_journal_page_last               m603
_journal_paper_doi               10.1107/S1600536806005782
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd2 (O1 H1)2 (C10 H8 N2)2] (C1 F3 O3 S1)2'
_chemical_formula_moiety         'C20 H18 N4 O2 Pd2, 2(C1 F3 O3 S1)'
_chemical_formula_sum            'C22 H18 F6 N4 O8 Pd2 S2'
_chemical_formula_weight         857.32
_chemical_name_systematic
;
Di-\m-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
;
_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                86.6260(10)
_cell_angle_beta                 84.1530(10)
_cell_angle_gamma                75.6100(10)
_cell_formula_units_Z            2
_cell_length_a                   7.61620(10)
_cell_length_b                   12.7248(2)
_cell_length_c                   14.6448(2)
_cell_measurement_reflns_used    24414
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.1
_cell_volume                     1366.79(3)
_computing_cell_refinement       'TwinSolve (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        Twinsolve
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42226
_diffrn_reflns_theta_full        25.6
_diffrn_reflns_theta_max         25.6
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Katayama, 1986; Paturle & Coppens, 1988)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.027
_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^)+(0.0188P)^2^+2.6048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.056
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                4826
_reflns_number_total             5114
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2008.cif
_cod_data_source_block           I
_cod_database_code               2208341
_cod_database_fobs_code          2208341