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_4115451
_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
'[Cd17Se4(SePh)24(PPh2nPr)4][Cd8Se(SePh)12Cl4]*6C4H8O'
_chemical_formula_sum            'C300 H304 Cd25 Cl4 O6 P4 Se41'
_chemical_formula_weight         10319.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           196
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_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                   32.664(4)
_cell_length_b                   32.664(4)
_cell_length_c                   32.664(4)
_cell_measurement_temperature    200(2)
_cell_volume                     34850(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1142
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37300
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    5.862
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_description       'cubic blocks '
_exptl_crystal_F_000             17704
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.427(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                4168
_reflns_number_total             5140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja003598j_3.cif
_cod_data_source_block           Cd17Cd8
_cod_original_cell_volume        34849(7)
_cod_database_code               4115451