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_4101996
_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         'C32 H58 N2 O16 Ti4'
_chemical_formula_sum            'C32 H58 N2 O16 Ti4'
_chemical_formula_weight         918.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.052(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8121(15)
_cell_length_b                   19.170(2)
_cell_length_c                   20.403(4)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4608.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7591
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+8.7389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                3124
_reflns_number_total             4721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909600w_si_004.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4608.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101996