Mono-, Di-, and Trinuclear Palladium(II) Complexes Containing a Ligand with One, Two, or Three 1,2-Dihydroquinazolinium-4-yl Groups
Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio J.; Bautista, Delia; Organometallics 30 (2011) 2425–; doi:10.1021/om200188r

data_4064586
_publ_section_title
;
 Mono-, Di-, and Trinuclear Palladium(II) Complexes Containing a Ligand
 with One, Two, or Three 1,2-Dihydroquinazolinium-4-yl Groups
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2425
_journal_paper_doi               10.1021/om200188r
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C78 H72 Cl6 F6 I2 N8 O6 Pd2 S2'
_chemical_formula_weight         2074.86
_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                101.120(2)
_cell_angle_beta                 107.239(2)
_cell_angle_gamma                101.066(2)
_cell_formula_units_Z            2
_cell_length_a                   15.4767(6)
_cell_length_b                   16.2551(7)
_cell_length_c                   21.1099(9)
_cell_measurement_reflns_used    7580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.37
_cell_volume                     4797.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55737
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment
'NH free, ordered  methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         21505
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                14741
_reflns_number_total             21505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200188r_si_002.cif
_cod_data_source_block           ajd31rssq
_cod_original_cell_volume        4797.9(3)
_cod_database_code               4064586