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_1517371
_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            'C64 H51 Cl4 N O2 P2 Pd S2'
_chemical_formula_weight         1240.32
_chemical_name_common            Pd-monoTIDS
_chemical_name_systematic
; 
 Pd_TIDS_PPh3_2 
;
_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                99.9912(11)
_cell_angle_beta                 112.2384(11)
_cell_angle_gamma                111.2751(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8975(3)
_cell_length_b                   16.8234(3)
_cell_length_c                   17.2132(4)
_cell_measurement_reflns_used    10324
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.00
_cell_measurement_theta_min      2.97
_cell_volume                     3238.06(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_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      123(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.1320
_diffrn_reflns_av_sigmaI/netI    0.1409
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28654
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    5.215
_exptl_absorpt_correction_T_max  0.5734
_exptl_absorpt_correction_T_min  0.3333
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.203
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0009(2)
_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   1.760
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10324
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.763
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1559
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.002
_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          0.3862
_refine_ls_wR_factor_ref         0.4098
_reflns_number_gt                5864
_reflns_number_total             10324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc02018a2.cif
_cod_data_source_block           PdTIDS
_cod_depositor_comments
'Adding full bibliography for 1517370--1517371.cif.'
_cod_original_cell_volume        3238.05(12)
_cod_database_code               1517371