A reversibly photoswitchable mononuclear palladium(ii) complex with ortho-diethylated azobenzene ligands
Han, Mina; Hirade, Tomohiro; Hara, Masahiko; New Journal of Chemistry 34 (2010) 2887–; doi:10.1039/c0nj00345j

data_7053635
_publ_section_title
;
 A reversibly photoswitchable mononuclear palladium(ii) complex with
 ortho-diethylated azobenzene ligands
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2887
_journal_paper_doi               10.1039/c0nj00345j
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C60 H76 Cl2 N4 O4 Pd '
_chemical_formula_sum            'C60 H76 Cl2 N4 O4 Pd'
_chemical_formula_weight         1094.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.834(5)
_cell_angle_beta                 83.695(7)
_cell_angle_gamma                67.156(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6229(13)
_cell_length_b                   11.6668(15)
_cell_length_c                   14.386(2)
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    163.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     1396.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11507
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6141
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                4568
_reflns_number_total             6141
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0nj00345j.txt
_cod_data_source_block           han100105EtO-2Et-C6-Pd
_cod_original_formula_sum        'C60 H76 Cl2 N4 O4 Pd '
_cod_database_code               7053635