Monocopper Doping in Cd-In-S Supertetrahedral Nanocluster via Two-Step Strategy and Enhanced Photoelectric Response
Tao Wu; Qian Zhang; Yang Hou; Le Wang; Chengyu Mao; Shou-Tian Zheng; Xianhui Bu; Pingyun Feng; Journal of the American Chemical Society 135 (2013) 10250–10253; doi:10.1021/ja404181c

data_4120114
_publ_section_title
;
 Monocopper Doping in Cd-In-S Supertetrahedral Nanocluster via Two-Step
 Strategy and Enhanced Photoelectric Response
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10250
_journal_page_last               10253
_journal_paper_doi               10.1021/ja404181c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'Cd6 In28 S54'
_chemical_formula_sum            'Cd6 In28 S54'
_chemical_formula_weight         5620.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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                   19.6365(12)
_cell_length_b                   19.6365(12)
_cell_length_c                   48.175(3)
_cell_measurement_temperature    150(2)
_cell_volume                     18576(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega Scan'
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21471
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    4.682
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             10096
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.645
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.000054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+264.7332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                1199
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404181c_si_002_4.cif
_cod_data_source_block           OCF-43-CdInS
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4120114