Size-Dependent Optical Spectroscopy of a Homologous Series of CdSe Cluster Molecules
V. N. Soloviev; A. Eichhöfer; D. Fenske; U. Banin; Journal of the American Chemical Society 123 (2001) 2354–2364; doi:10.1021/ja003598j

data_4115450
_publ_section_title
;
 Size-Dependent Optical Spectroscopy of a Homologous Series of CdSe
 Cluster Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2354
_journal_page_last               2364
_journal_paper_doi               10.1021/ja003598j
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         '[Cd10Se4(SePh)12(PnPr3)4]'
_chemical_formula_sum            'C108 H144 Cd10 P4 Se16'
_chemical_formula_weight         3953.47
_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                   25.441(4)
_cell_length_b                   25.441(4)
_cell_length_c                   20.308(4)
_cell_measurement_temperature    200(2)
_cell_volume                     13144(4)
_computing_molecular_graphics    'SCHAKAL (E. Keller, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20262
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    6.103
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_F_000             7504
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_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          0.1462
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                4508
_reflns_number_total             5818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja003598j_2.cif
_cod_data_source_block           Cd10
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4115450