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_4111888
_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            'C304 H296 Cd54 N4 O4 S80'
_chemical_formula_weight         12703.85
_chemical_name_common            MOL-1CdS-TMA
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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            8
_cell_length_a                   48.3440(7)
_cell_length_b                   48.3440(7)
_cell_length_c                   48.3440(7)
_cell_measurement_temperature    293(2)
_cell_volume                     112987(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            29285
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    2.309
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             48416
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.17(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5351
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1677P)^2^+2182.7930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2992
_reflns_number_gt                2849
_reflns_number_total             5351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053588osi20050701_084617_1.cif
_cod_data_source_block           MOL-1CdS-TMA
_cod_database_code               4111888