Controlled Solvothermal Routes to Hierarchical 3D Superparticles of Nanoscopic CdS
Levchenko, Tetyana I.; Kübel, Christian; Wang, Di; Khalili Najafabadi, Bahareh; Huang, Yining; Corrigan, John F.; Chemistry of Materials 27 (2015) 3666–; doi:10.1021/acs.chemmater.5b00586

data_4002208
_publ_section_title
;
 Controlled Solvothermal Routes to Hierarchical 3D Superparticles of
 Nanoscopic CdS
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3666
_journal_paper_doi               10.1021/acs.chemmater.5b00586
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C240 Cd54 O4 S80'
_chemical_formula_weight         11580.83
_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'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   23.976(8)
_cell_length_b                   23.976
_cell_length_c                   23.976
_cell_measurement_reflns_used    9369
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.55
_cell_volume                     13783(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_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  0.0745
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_laue_measured_fraction_full 0.779
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            239317
_diffrn_reflns_point_group_measured_fraction_full 0.775
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.018
_diffrn_reflns_theta_min         2.686
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1684P)^2^+108.2130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.3065
_reflns_Friedel_coverage         0.851
_reflns_friedel_fraction_full    0.771
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                2266
_reflns_number_total             3595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b00586_si_002.cif
_cod_data_source_block           b14170
_cod_original_cell_volume        13783(13)
_cod_database_code               4002208
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.848
_shelxl_version_number           2014/6
_shelx_res_checksum              29970
_shelx_hkl_checksum              87468
_shelx_fab_checksum              69017