Unusual azobenzene/bipyridine palladacycles: structural, dynamical, photophysical and theoretical studies.
Juribasić, Marina; Curić, Manda; Molcanov, Kresimir; Matković-Calogović, Dubravka; Babić, Darko; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8769–8778; doi:10.1039/c0dt00018c

data_7025836
_publ_section_title
;
 Unusual azobenzene/bipyridine palladacycles: structural, dynamical,
 photophysical and theoretical studies.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8769
_journal_page_last               8778
_journal_paper_doi               10.1039/c0dt00018c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C22 H16 N4 Cl2 Pd2'
_chemical_formula_sum            'C22 H16 Cl2 N4 Pd2'
_chemical_formula_weight         619.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-09-02T13:00:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                107.874(5)
_cell_angle_beta                 100.279(4)
_cell_angle_gamma                114.137(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2884(5)
_cell_length_b                   10.6609(8)
_cell_length_c                   11.6302(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      8.3
_cell_volume                     1037.87(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     1.54179
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4587
_diffrn_reflns_theta_full        76.2
_diffrn_reflns_theta_max         76.2
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.488
_exptl_absorpt_correction_T_max  0.0971
_exptl_absorpt_correction_T_min  0.0239
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.115
_refine_diff_density_min         -2.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+1.7382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                3188
_reflns_number_total             4336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00018c.txt
_cod_data_source_block           mand26
_cod_original_cell_volume        1037.86(13)
_cod_database_code               7025836