Bis[2-phenyl-1-(phenyliminio)isoindoline] di-μ-chlorido-bis[dichloridopalladate(II)] benzene disolvate
Chitanda, Jackson M.; Quail, J. Wilson; Foley, Stephen R.; Acta Crystallographica Section E 64 (2008) m907–m908; doi:10.1107/S1600536808017005

data_2218756
_publ_section_title
;
 Bis[2-phenyl-1-(phenyliminio)isoindoline]
 di-\m-chlorido-bis[dichloridopalladate(II)] benzene disolvate
;
_journal_coeditor_code           LH2628
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m907
_journal_page_last               m908
_journal_paper_doi               10.1107/S1600536808017005
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C20 H17 N2)2 [Pd2 Cl6], 2C6 H6'
_chemical_formula_moiety         '2(C20 H17 N2 +), Cl6 Pd2 2-, 2(C6 H6)'
_chemical_formula_sum            'C52 H46 Cl6 N4 Pd2'
_chemical_formula_weight         1152.46
_chemical_name_systematic
;
Bis[2-phenyl-1-(phenyliminio)isoindoline]
di-\m-chlorido-bis[dichloridopalladate(II)] benzene 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                74.270(2)
_cell_angle_beta                 80.615(2)
_cell_angle_gamma                63.228(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5457(3)
_cell_length_b                   9.9754(3)
_cell_length_c                   14.8002(5)
_cell_measurement_reflns_used    5512
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      0.998
_cell_volume                     1209.74(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18458
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.943
_refine_ls_extinction_coef       0.0061(7)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0328P)^2^+1.4367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                5322
_reflns_number_total             6458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2628.cif
_cod_data_source_block           I
_cod_database_code               2218756
_cod_database_fobs_code          2218756