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_4306097
_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         'C18 H24 Cl2 N4 O4 Pd2 S2'
_chemical_formula_sum            'C18 H24 Cl2 N4 O4 Pd2 S2'
_chemical_formula_weight         708.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2005-10-24T15:22:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.010(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8502(6)
_cell_length_b                   7.3983(9)
_cell_length_c                   26.052(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      3.5
_cell_volume                     2413.2(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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-86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5330
_diffrn_reflns_theta_full        78.2
_diffrn_reflns_theta_max         78.2
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.973
_exptl_absorpt_correction_T_max  0.6190
_exptl_absorpt_correction_T_min  0.4545
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                2042
_reflns_number_total             5098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010234_si_002_1.cif
_cod_data_source_block           4b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4306097