Palladium complexes of 6-aminofulvene-2-aldiminate (AFA) ligands.
Bailey, Philip J.; Collins, Anna; Haack, Peter; Parsons, Simon; Rahman, Mahmudur; Smith, Damian; White, Fraser J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1591–1597; doi:10.1039/b914707a

data_7024309
_publ_section_title
;
 Palladium complexes of 6-aminofulvene-2-aldiminate (AFA) ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1591
_journal_page_last               1597
_journal_paper_doi               10.1039/b914707a
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'Peter Haack'
_chemical_formula_moiety         'C28 H27 N3 Pd'
_chemical_formula_sum            'C28 H27 N3 Pd'
_chemical_formula_weight         511.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                87.193(4)
_cell_angle_beta                 87.521(4)
_cell_angle_gamma                76.180(4)
_cell_formula_units_Z            4
_cell_length_a                   11.2909(6)
_cell_length_b                   13.9873(8)
_cell_length_c                   15.0483(8)
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2303.8(2)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       sphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13456
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS version 1.05'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_recrystallization_method
'Diffusion of hexane into DCM solution'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.681
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.681
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                5654
_reflns_number_total             13456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914707a.txt
_cod_data_source_block           pb6022
_cod_database_code               7024309