Crystalline Superlattices from Single-Sized Quantum Dots
Nanfeng Zheng; Xianhui Bu; Haiwei Lu; Qichun Zhang; Pingyun Feng; Journal of the American Chemical Society 127 (2005) 11963–11965; doi:10.1021/ja053588o

data_4111890
_publ_section_title
;
 Crystalline Superlattices from Single-Sized Quantum Dots
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11963
_journal_page_last               11965
_journal_paper_doi               10.1021/ja053588o
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C384 H328 Cd54 O4 P4 S48 Se32'
_chemical_formula_weight         15265.54
_chemical_name_common            MOL-1CdSeS-TPhP
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           195
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2 2 3'
_symmetry_space_group_name_H-M   'P 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            1
_cell_length_a                   24.0656(7)
_cell_length_b                   24.0656(7)
_cell_length_c                   24.0656(7)
_cell_measurement_temperature    293(2)
_cell_volume                     13937.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1993
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57699
_diffrn_reflns_theta_full        21.35
_diffrn_reflns_theta_max         21.35
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    4.328
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             7172
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.240
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          7.415
_refine_ls_shift/su_mean         0.529
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2974
_refine_ls_wR_factor_ref         0.4035
_reflns_number_gt                1796
_reflns_number_total             5257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053588osi20050701_084617_3.cif
_cod_data_source_block           MOL-1CdSeS-TPhP
_cod_database_code               4111890