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_7203537
_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            'C32 H40 F5 N O4 Pd'
_chemical_formula_weight         704.05
_chemical_name_systematic
;
?
;
_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                77.92(5)
_cell_angle_beta                 87.20(2)
_cell_angle_gamma                89.60(3)
_cell_formula_units_Z            4
_cell_length_a                   11.125(2)
_cell_length_b                   16.094(10)
_cell_length_c                   18.370(9)
_cell_measurement_reflns_used    11518
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3212(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1313
_diffrn_reflns_av_sigmaI/netI    0.1687
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54621
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.584
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1100
_refine_ls_number_reflns         14625
_refine_ls_number_restraints     1914
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.2395
_refine_ls_R_factor_gt           0.1328
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3342
_refine_ls_wR_factor_ref         0.3870
_reflns_number_gt                6611
_reflns_number_total             14625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608823f.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203537