Simple Route to the Doublyortho-Palladated Azobenzenes: Building Blocks for Organometallic Polymers and Metallomesogens
Manda Ćurić; Darko Babić; Aleksandar Višnjevac; Krešimir Molčanov; Inorganic Chemistry 44 (2005) 5975–5977; doi:10.1021/ic050747w

data_4309459
_publ_contact_author_address
;
 Rudjer Bo\<skovi\'c Institute
 P.O. Box 180
 HR-10002 Zagreb
 Croatia
;
_publ_contact_author_email       aleksandar.visnjevac@irb.hr
_publ_contact_author_fax         385(1)4680245
_publ_contact_author_name        'Dr Aleksandar Vi\<snjevac'
_publ_contact_author_phone       385(1)4571203
_publ_section_title
;
Simple Route to the Doublyortho-Palladated Azobenzenes: Building Blocks
for Organometallic Polymers and Metallomesogens
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5975
_journal_page_last               5977
_journal_paper_doi               10.1021/ic050747w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C18 H22 Cl2 N4 O2 Pd2'
_chemical_formula_sum            'C18 H22 Cl2 N4 O2 Pd2'
_chemical_formula_weight         610.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2004-04-07T17:45:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7700(10)
_cell_length_b                   5.2796(6)
_cell_length_c                   15.4190(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      6.84
_cell_measurement_wavelength     1.54184
_cell_volume                     1038.60(15)
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2271
_diffrn_reflns_theta_full        76.44
_diffrn_reflns_theta_max         76.44
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 158
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.525
_exptl_absorpt_correction_T_max  0.7139
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   6
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.229
_refine_diff_density_min         -2.194
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0968P)^2^+0.5732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                1721
_reflns_number_total             2183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050747wsi20050511_114352_2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309459
_exptl_absorpt_factor_mur        0.33
_exptl_absorpt_correction_t_ave  0.5546
_exptl_absorpt_rmerge_before     0.0552
_exptl_absorpt_rmerge_after      0.041
_exptl_absorpt_theta_corr_max    0.9999
_exptl_absorpt_theta_corr_min    0.9689