The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on Semiconductor Surfaces
Jason B. Benedict; Philip Coppens; Journal of the American Chemical Society 132 (2010) 2938–2944; doi:10.1021/ja909600w

data_4102000
_publ_section_title
;
 The Crystalline Nanocluster Phase as a Medium for Structural and
 Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on
 Semiconductor Surfaces
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2938
_journal_page_last               2944
_journal_paper_doi               10.1021/ja909600w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C72 H128 N4 O48 Ti17'
_chemical_formula_sum            'C72 H128 N4 O48 Ti17'
_chemical_formula_weight         2632.08
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.8184(9)
_cell_length_b                   27.8184(9)
_cell_length_c                   13.4328(4)
_cell_measurement_reflns_used    267
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     10395.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            68498
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5332
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+102.9360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2579
_reflns_number_gt                3665
_reflns_number_total             5332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909600w_si_008.cif
_cod_data_source_block           'data_0m'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4102000