Luminescent CdSe Superstructures: A Nanocluster Superlattice and a Nanoporous Crystal.
Levchenko, Tetyana I.; Kübel, Christian; Khalili Najafabadi, Bahareh; Boyle, Paul D.; Cadogan, Carolyn; Goncharova, Lyudmila V.; Garreau, Alexandre; Lagugné-Labarthet, François; Huang, Yining; Corrigan, John F.; Journal of the American Chemical Society 139 (2017) 1129–1144; doi:10.1021/jacs.6b10490

data_4125830
_publ_section_title
;
 Luminescent CdSe Superstructures: A Nanocluster Superlattice and a
 Nanoporous Crystal.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1129
_journal_page_last               1144
_journal_paper_doi               10.1021/jacs.6b10490
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'Cd54 O4 Se80'
_chemical_formula_weight         12450.40
_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.412(6)
_cell_length_b                   24.412
_cell_length_c                   24.412
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      18.86
_cell_measurement_theta_min      3.01
_cell_volume                     14548(4)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49900
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        18.857
_diffrn_reflns_theta_max         18.857
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.933
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.134
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   7.278
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      7.278
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2694
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1027
_reflns_number_total             2187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10490_si_002.cif
_cod_data_source_block           b13095_sq
_cod_original_cell_volume        14549(10)
_cod_database_code               4125830
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.258
_shelx_estimated_absorpt_t_max   0.457
_shelx_res_checksum              82877
_shelx_hkl_checksum              55176
_shelx_fab_checksum              15476