The first Pd^II^ complex of a non-heteroatom stabilised carbene ligand
Bröring, Martin; Brandt, Carsten D.; Stellwag, Sascha; Chemical Communications (Cambridge, United Kingdom)  (2003) 2344–2345; doi:10.1039/b307160j

data_7104805
_publ_section_title
;
 The first Pd^II^ complex of a non-heteroatom stabilised carbene ligand
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2344
_journal_page_last               2345
_journal_paper_doi               10.1039/b307160j
_journal_year                    2003
_chemical_formula_sum            'C76 H66 B Cl2 F24 N3 Pd'
_chemical_formula_weight         1665.43
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.151(2)
_cell_angle_beta                 73.782(2)
_cell_angle_gamma                78.955(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6430(4)
_cell_length_b                   15.2381(5)
_cell_length_c                   18.3710(5)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.362
_cell_measurement_theta_min      2.262
_cell_volume                     3862.1(2)
_computing_cell_refinement       'SAINT-NT V6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V6.0'
_computing_molecular_graphics    'XSHELL in SHELTL-97'
_computing_publication_material  'XSHELL in SHELTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58844
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.896
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         13147
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.449
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0357P)^2^+18.3158P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                12500
_reflns_number_total             13147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307160j.txt
_cod_data_source_block           cb6cb
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104805