Synthesis and Characterization of Dicyclopalladated Complexes of Azobenzene Derivatives by Experimental and Computational Methods
Darko Babić; Manda Ćurić; Krešimir Molčanov; Gregor Ilc; Janez Plavec; Inorganic Chemistry 47 (2008) 10446–10454; doi:10.1021/ic8010234

data_4306101
_publ_contact_author_address
;
Institute Rudjer Boskovic
Bijenicka 54
HR-10002 Zagreb
Croatia
;
_publ_contact_author_email       dbabic@irb.hr
_publ_contact_author_fax         385(1)4680245
_publ_contact_author_name        'Darko Babic'
_publ_contact_author_phone       385(1)4651013
_publ_section_title
;
Synthesis and Characterization of Dicyclopalladated Complexes of Azobenzene
Derivatives by Experimental and Computational Methods
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10446
_journal_page_last               10454
_journal_paper_doi               10.1021/ic8010234
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C20 H26 Cl2 N6 O4 Pd2'
_chemical_formula_sum            'C20 H26 Cl2 N6 O4 Pd2'
_chemical_formula_weight         698.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2007-11-22T10:40:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.600(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1137(8)
_cell_length_b                   14.1118(6)
_cell_length_c                   13.8309(7)
_cell_measurement_reflns_used    5824
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9382
_cell_measurement_theta_min      3.1234
_cell_volume                     2504.7(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
(compiled Oct 31 2007,17:16:07)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
(compiled Oct 31 2007,17:16:07)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
(compiled Oct 31 2007,17:16:07)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Xcalibur Nova R'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14813
_diffrn_reflns_theta_full        75.9382
_diffrn_reflns_theta_max         75.9382
_diffrn_reflns_theta_min         3.1234
_exptl_absorpt_coefficient_mu    13.886
_exptl_absorpt_correction_T_max  0.66000
_exptl_absorpt_correction_T_min  0.15437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.11 (release 31-10-2007 CrysAlis171 .NET)
(compiled Oct 31 2007,17:16:07)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.549
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+3.3022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.173
_reflns_number_gt                3700
_reflns_number_total             5078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010234_si_002_5.cif
_cod_data_source_block           4a
_cod_database_code               4306101