Orthometallated palladium(<small>II</small>) imine complexes as candidate materials for the biaxial nematic phase. Crystal and molecular structure of three palladium imine complexes
Viorel Cîrcu; Timothy J. K. Gibbs; Laurent Omnès; Peter N. Horton; Michael B. Hursthouse; Duncan W. Bruce; Journal of Materials Chemistry 16 (2006) 4316–; doi:10.1039/b608823f

data_7203539
_publ_section_title
;
 Orthometallated palladium(<small>II</small>) imine complexes as
 candidate materials for the biaxial nematic phase. Crystal and
 molecular structure of three palladium imine complexes
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4316
_journal_paper_doi               10.1039/b608823f
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C40 H45 N O2 Pd'
_chemical_formula_weight         678.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.646(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.801(4)
_cell_length_b                   16.966(3)
_cell_length_c                   22.192(5)
_cell_measurement_reflns_used    15464
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     6626(2)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98522
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         15049
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0549P)^2^+0.4571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                9096
_reflns_number_total             15049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608823f.txt
_cod_data_source_block           4d
_cod_original_cell_volume        6626(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7203539