Dichloro[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)-1,2-ethanediimine-<i>N</i>,<i>N</i>']palladium
Comerlato, Nadia M.; Crossetti, Geraldo L.; Howie, R. Alan; Tibultino, Pollyanna C.D.; Wardell, James L.; Acta Crystallographica Section E 57 (2001) m295–m297; doi:10.1107/S1600536801008704

data_2200534
_publ_section_title
Dichloro[<i>N</i>,<i>N</i>'-bis(2,6-diisopropylphenyl)-1,2-ethanediimine-<i>N</i>,<i>N</i>']palladium
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m295
_journal_page_last               m297
_journal_paper_doi               10.1107/S1600536801008704
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C26 H36 Cl2 N2 Pd'
_chemical_formula_sum            'C26 H36 Cl2 N2 Pd'
_chemical_formula_weight         553.87
_chemical_name_systematic
;
 Dichloro[N,N'-bis(2,6-diisopropylphenyl)-1,2-ethanediimine-N,N']palladium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.3873(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.71980(10)
_cell_length_b                   15.3812(2)
_cell_length_c                   13.8702(2)
_cell_measurement_reflns_used    26074
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2743.64(6)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
 DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .064
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42903
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .886
_exptl_absorpt_correction_T_max  .767
_exptl_absorpt_correction_T_min  .673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .78
_refine_diff_density_min         -.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.8819P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                5446
_reflns_number_total             6279
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2200534
_cod_database_fobs_code          2200534