Electronic infrared light absorption of a tri-palladium complex containing two π-expanded tetracene ligands
Suzuki, Tsuyoshi; Nakagawa, Takafumi; Ohkubo, Kei; Fukuzumi, Shunichi; Matsuo, Yutaka; Chem. Sci. 5 (2014) 4888–; doi:10.1039/C4SC02018A

data_1517370
_publ_section_title
;
 Electronic infrared light absorption of a tri-palladium complex
 containing two \p-expanded tetracene ligands
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4888
_journal_paper_doi               10.1039/C4SC02018A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C127 H108 Cl6 N2 O4 P4 Pd3 S4'
_chemical_formula_weight         2510.17
_chemical_name_common            hexylTIDS2Pd3PPh34
_chemical_name_systematic
;
 hexylTIDS2Pd3PPh34
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.6505(10)
_cell_angle_beta                 71.9113(12)
_cell_angle_gamma                60.5328(7)
_cell_formula_units_Z            2
_cell_length_a                   17.4188(6)
_cell_length_b                   17.5604(6)
_cell_length_c                   22.7255(4)
_cell_measurement_reflns_used    66565
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.00
_cell_measurement_theta_min      2.99
_cell_volume                     5700.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            66565
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    6.719
_exptl_absorpt_correction_T_max  0.2378
_exptl_absorpt_correction_T_min  0.1073
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.639
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.578
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         19978
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.590
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                18233
_reflns_number_total             19978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02018a2.cif
_cod_data_source_block           hexylTIDS2Pd3PPh34
_cod_depositor_comments
'Adding full bibliography for 1517370--1517371.cif.'
_cod_database_code               1517370