#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:48:10 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178978 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4120114
loop_
_publ_author_name
'Tao Wu'
'Qian Zhang'
'Yang Hou'
'Le Wang'
'Chengyu Mao'
'Shou-Tian Zheng'
'Xianhui Bu'
'Pingyun Feng'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.1137P)²+264.7332P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.10015(8) 0.65114(8) 0.06737(3) 0.0474(7) Uani 0.50 1 d P
In6 In 0.10015(8) 0.65114(8) 0.06737(3) 0.0474(7) Uani 0.50 1 d P
Cd2 Cd 0.0000 0.55069(12) 0.12560(4) 0.0486(9) Uani 0.50 2 d SP
In7 In 0.0000 0.55069(12) 0.12560(4) 0.0486(9) Uani 0.50 2 d SP
In1 In 0.30489(8) 0.64571(9) 0.06692(3) 0.0524(7) Uani 1 1 d .
In2 In 0.20425(8) 0.54575(8) 0.1250 0.0473(8) Uani 1 2 d S
In3 In 0.0000 0.7500 0.00699(6) 0.0452(10) Uani 1 4 d S
In4 In -0.20255(11) 0.7500 0.00687(5) 0.0487(8) Uani 1 2 d S
In5 In -0.39981(12) 0.7500 0.01055(5) 0.0556(9) Uani 1 2 d S
S1 S 0.4054(3) 0.6449(4) 0.03851(13) 0.074(2) Uani 1 1 d .
S2 S 0.2015(3) 0.6447(3) 0.03698(12) 0.0528(17) Uani 1 1 d .
S3 S 0.3065(3) 0.5469(3) 0.09680(13) 0.067(2) Uani 1 1 d .
S4 S 0.1007(3) 0.5431(3) 0.09457(11) 0.0489(18) Uani 1 1 d .
S5 S 0.0000 0.4444(4) 0.15309(18) 0.057(3) Uani 1 2 d S
S6 S 0.0911(4) 0.7500 0.09905(15) 0.049(3) Uani 1 2 d S
S7 S 0.0000 0.6437(4) 0.03586(15) 0.049(2) Uani 1 2 d S
S8 S -0.1008(4) 0.7500 -0.02202(16) 0.053(2) Uani 1 2 d S
S9 S -0.3040(4) 0.7500 -0.02177(18) 0.067(3) Uani 1 2 d S
S10 S -0.5000 0.7500 -0.0208(2) 0.054(4) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 Cd1 S6 117.5(2) . .
S2 Cd1 S7 105.8(2) . .
S6 Cd1 S7 111.4(3) . .
S2 Cd1 S4 105.3(2) . .
S6 Cd1 S4 110.10(19) . .
S7 Cd1 S4 105.9(2) . .
S6 Cd2 S5 117.7(3) 27_465 .
S6 Cd2 S4 110.62(18) 27_465 22
S5 Cd2 S4 105.78(19) . 22
S6 Cd2 S4 110.62(18) 27_465 .
S5 Cd2 S4 105.78(19) . .
S4 Cd2 S4 105.5(3) 22 .
S1 In1 S3 108.9(2) . .
S1 In1 S2 109.9(2) . .
S3 In1 S2 110.5(2) . .
S1 In1 S5 109.2(3) . 20_666
S3 In1 S5 108.2(2) . 20_666
S2 In1 S5 110.2(2) . 20_666
S3 In2 S3 109.3(3) . 16_554
S3 In2 S4 107.6(2) . 16_554
S3 In2 S4 110.2(2) 16_554 16_554
S3 In2 S4 110.2(2) . .
S3 In2 S4 107.6(2) 16_554 .
S4 In2 S4 112.0(3) 16_554 .
S8 In3 S8 109.5(4) . 10_464
S8 In3 S7 108.66(13) . .
S8 In3 S7 108.66(13) 10_464 .
S8 In3 S7 108.66(13) . 10_464
S8 In3 S7 108.66(13) 10_464 10_464
S7 In3 S7 112.6(4) . 10_464
S9 In4 S8 110.4(3) . .
S9 In4 S2 109.48(17) . 10_464
S8 In4 S2 108.77(17) . 10_464
S9 In4 S2 109.48(17) . 22
S8 In4 S2 108.77(17) . 22
S2 In4 S2 109.9(3) 10_464 22
S9 In5 S1 112.5(2) . 10_464
S9 In5 S1 112.5(2) . 22
S1 In5 S1 113.6(3) 10_464 22
S9 In5 S10 102.9(3) . .
S1 In5 S10 107.25(18) 10_464 .
S1 In5 S10 107.25(18) 22 .
In1 S1 In5 105.6(3) . 10_464
Cd1 S2 In1 108.2(2) . .
Cd1 S2 In4 107.7(2) . 10_464
In1 S2 In4 108.6(2) . 10_464
In1 S3 In2 109.3(3) . .
Cd2 S4 Cd1 105.2(2) . .
Cd2 S4 In2 107.0(2) . .
Cd1 S4 In2 107.0(2) . .
Cd2 S5 In1 107.7(2) . 16_554
Cd2 S5 In1 107.7(2) . 27_465
In1 S5 In1 109.6(3) 16_554 27_465
In7 S6 Cd2 0.00(9) 20_666 20_666
In7 S6 In6 104.2(2) 20_666 29_565
Cd2 S6 In6 104.2(2) 20_666 29_565
In7 S6 Cd1 104.2(2) 20_666 29_565
Cd2 S6 Cd1 104.2(2) 20_666 29_565
In6 S6 Cd1 0.00(7) 29_565 29_565
In7 S6 Cd1 104.2(2) 20_666 .
Cd2 S6 Cd1 104.2(2) 20_666 .
In6 S6 Cd1 103.3(3) 29_565 .
Cd1 S6 Cd1 103.3(3) 29_565 .
Cd1 S7 In6 104.4(3) . 22
Cd1 S7 Cd1 104.4(3) . 22
In6 S7 Cd1 0.00(7) 22 22
Cd1 S7 In3 106.8(2) . .
In6 S7 In3 106.8(2) 22 .
Cd1 S7 In3 106.8(2) 22 .
In3 S8 In4 109.9(3) . .
In4 S9 In5 105.7(3) . .
In5 S10 In5 105.0(4) . 10_364
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S2 2.474(6) .
Cd1 S6 2.476(5) .
Cd1 S7 2.489(5) .
Cd1 S4 2.493(6) .
Cd2 S6 2.450(9) 27_465
Cd2 S5 2.472(9) .
Cd2 S4 2.483(6) 22
Cd2 S4 2.483(6) .
In1 S1 2.402(6) .
In1 S3 2.416(7) .
In1 S2 2.490(6) .
In1 S5 2.506(5) 20_666
In2 S3 2.425(7) .
In2 S3 2.425(7) 16_554
In2 S4 2.508(6) 16_554
In2 S4 2.508(6) .
In3 S8 2.424(8) .
In3 S8 2.424(8) 10_464
In3 S7 2.508(8) .
In3 S7 2.508(8) 10_464
In4 S9 2.423(9) .
In4 S8 2.435(8) .
In4 S2 2.526(6) 10_464
In4 S2 2.526(6) 22
In5 S9 2.442(9) .
In5 S1 2.467(7) 10_464
In5 S1 2.467(7) 22
In5 S10 2.479(7) .
S1 In5 2.466(7) 10_464
S2 In4 2.526(6) 10_464
S5 In1 2.506(5) 16_554
S5 In1 2.506(5) 27_465
S6 In7 2.450(9) 20_666
S6 Cd2 2.450(9) 20_666
S6 In6 2.476(5) 29_565
S6 Cd1 2.476(5) 29_565
S7 In6 2.489(5) 22
S7 Cd1 2.489(5) 22
S10 In5 2.479(7) 10_364
