New Palladacycles Containing Terdentate [C,N,O]n−(n= 0, 1, 2) or Tetradentate [N,C,O,N′]n−(n= 1, 2) Ligands. The First 1,2-Dihydroquinazoline-4-yl Complexes
Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio Jesús; Jones, Peter G.; Bautista, Delia; Organometallics 27 (2008) 3254–; doi:10.1021/om800205g

data_4071511
_publ_section_title
;
 New Palladacycles Containing Terdentate [C,N,O]n&#x2212;(n= 0, 1, 2) or
 Tetradentate [N,C,O,N&#x2032;]n&#x2212;(n= 1, 2) Ligands. The First
 1,2-Dihydroquinazoline-4-yl Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3254
_journal_paper_doi               10.1021/om800205g
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C31 H41 I N3 O1.5 Pd'
_chemical_formula_weight         712.97
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.275(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.5877(18)
_cell_length_b                   10.1558(6)
_cell_length_c                   21.7712(14)
_cell_measurement_reflns_used    8980
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.32
_cell_volume                     6319.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w- & \f-scan'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60040
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    'NH free, rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                6562
_reflns_number_total             8157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800205g-file002.cif
_cod_data_source_block           meitel
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C31 H41 I N3 O1.50 Pd'
_cod_database_code               4071511