#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:48:10 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178978 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120111.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_4120111
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 S56'
_chemical_formula_sum            'Cd6 In28 S56'
_chemical_formula_weight         5684.72
_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                   26.8178(16)
_cell_length_b                   26.8178(16)
_cell_length_c                   28.8539(19)
_cell_measurement_temperature    150(2)
_cell_volume                     20752(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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.3427
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24307
_diffrn_reflns_theta_full        15.00
_diffrn_reflns_theta_max         15.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0808
_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)+(0.1685P)²+411.4315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.3204
_reflns_number_gt                436
_reflns_number_total             1096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404181c_si_002_1.cif
_cod_data_source_block           ISC-10-CdInS
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4120111
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 0.1461(3) 0.7500 0.1251(2) 0.124(4) Uani 0.50 2 d SP
In6 In 0.1461(3) 0.7500 0.1251(2) 0.124(4) Uani 0.50 2 d SP
Cd2 Cd 0.07341(18) 0.67752(18) 0.02865(17) 0.123(3) Uani 0.50 1 d P
In7 In 0.07341(18) 0.67752(18) 0.02865(17) 0.123(3) Uani 0.50 1 d P
In1 In 0.2904(3) 0.7500 -0.0647(3) 0.175(5) Uani 1 2 d S
In2 In 0.22284(19) 0.6738(2) 0.02877(18) 0.136(3) Uani 1 1 d .
In3 In 0.1468(3) 0.7500 -0.0721(3) 0.133(4) Uani 1 2 d S
In4 In 0.0000 0.7500 -0.0711(3) 0.119(4) Uani 1 4 d S
In5 In 0.14870(18) 0.89870(18) 0.1250 0.126(3) Uani 1 2 d S
S1 S 0.0000 0.6721(9) -0.0237(10) 0.136(11) Uani 1 2 d S
S2 S 0.2967(7) 0.6740(8) -0.0192(8) 0.172(10) Uani 1 1 d .
S3 S 0.2218(13) 0.7500 -0.1202(10) 0.196(15) Uani 1 2 d S
S4 S 0.2271(10) 0.7500 0.0785(9) 0.132(10) Uani 1 2 d S
S5 S 0.2249(7) 0.5994(7) 0.0772(7) 0.143(8) Uani 1 1 d .
S6 S 0.1485(7) 0.6734(7) -0.0233(7) 0.143(8) Uani 1 1 d .
S7 S 0.0749(9) 0.7500 -0.1219(10) 0.137(11) Uani 1 2 d S
S8 S 0.1534(7) 0.8248(7) 0.1769(6) 0.132(8) Uani 1 1 d .
S9 S 0.0688(9) 0.7500 0.0817(9) 0.114(10) Uani 1 2 d S
S10 S 0.3659(14) 0.7500 -0.1143(14) 0.27(2) Uani 1 2 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'
Cd Cd -0.8075 1.2024 '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'
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
S9 Cd1 S8 112.0(6) . .
S9 Cd1 S8 112.0(6) . 29_565
S8 Cd1 S8 106.2(8) . 29_565
S9 Cd1 S4 117.1(9) . .
S8 Cd1 S4 104.3(6) . .
S8 Cd1 S4 104.3(6) 29_565 .
S9 Cd2 S1 112.5(8) . .
S9 Cd2 S6 116.3(7) . .
S1 Cd2 S6 105.6(7) . .
S9 Cd2 S8 111.2(7) . 27_465
S1 Cd2 S8 105.7(7) . 27_465
S6 Cd2 S8 104.7(7) . 27_465
S2 In1 S2 114.1(11) 29_565 .
S2 In1 S3 114.0(6) 29_565 .
S2 In1 S3 114.0(6) . .
S2 In1 S10 104.7(7) 29_565 .
S2 In1 S10 104.7(8) . .
S3 In1 S10 103.7(13) . .
S2 In2 S5 108.1(8) . .
S2 In2 S6 108.0(7) . .
S5 In2 S6 111.1(7) . .
S2 In2 S4 106.9(8) . .
S5 In2 S4 109.8(7) . .
S6 In2 S4 112.7(8) . .
S7 In3 S3 108.7(11) . .
S7 In3 S6 110.7(6) . .
S3 In3 S6 107.8(6) . .
S7 In3 S6 110.7(6) . 29_565
S3 In3 S6 107.8(6) . 29_565
S6 In3 S6 111.1(9) . 29_565
S7 In4 S7 107.7(13) . 10_464
S7 In4 S1 108.8(4) . .
S7 In4 S1 108.8(4) 10_464 .
S7 In4 S1 108.8(4) . 10_464
S7 In4 S1 108.8(4) 10_464 10_464
S1 In4 S1 113.7(13) . 10_464
S5 In5 S5 106.2(9) 20_666 29_565
S5 In5 S8 108.1(7) 20_666 7_455
S5 In5 S8 108.8(6) 29_565 7_455
S5 In5 S8 108.8(6) 20_666 .
S5 In5 S8 108.1(7) 29_565 .
S8 In5 S8 116.3(9) 7_455 .
In7 S1 Cd2 0.0(3) 22 22
In7 S1 Cd2 104.7(11) 22 .
Cd2 S1 Cd2 104.7(11) 22 .
In7 S1 In4 106.4(7) 22 .
Cd2 S1 In4 106.4(7) 22 .
Cd2 S1 In4 106.4(7) . .
In2 S2 In1 104.7(8) . .
In1 S3 In3 104.4(11) . .
In2 S4 In2 109.7(10) . 29_565
In2 S4 Cd1 105.3(7) . .
In2 S4 Cd1 105.3(7) 29_565 .
In2 S5 In5 106.5(7) . 27_465
In3 S6 In2 110.6(8) . .
In3 S6 Cd2 106.6(7) . .
In2 S6 Cd2 106.3(7) . .
In3 S7 In4 107.1(11) . .
In5 S8 Cd1 106.0(6) . .
In5 S8 In7 105.9(7) . 20_666
Cd1 S8 In7 102.9(7) . 20_666
In5 S8 Cd2 105.9(7) . 20_666
Cd1 S8 Cd2 102.9(7) . 20_666
In7 S8 Cd2 0.00(11) 20_666 20_666
Cd1 S9 Cd2 106.1(7) . .
Cd1 S9 In7 106.1(7) . 29_565
Cd2 S9 In7 103.4(10) . 29_565
Cd1 S9 Cd2 106.1(7) . 29_565
Cd2 S9 Cd2 103.4(10) . 29_565
In7 S9 Cd2 0.0(2) 29_565 29_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S9 2.42(2) .
Cd1 S8 2.509(19) .
Cd1 S8 2.509(19) 29_565
Cd1 S4 2.55(3) .
Cd2 S9 2.477(17) .
Cd2 S1 2.486(18) .
Cd2 S6 2.51(2) .
Cd2 S8 2.52(2) 27_465
In1 S2 2.43(2) 29_565
In1 S2 2.43(2) .
In1 S3 2.44(3) .
In1 S10 2.48(3) .
In2 S2 2.42(2) .
In2 S5 2.436(19) .
In2 S6 2.50(2) .
In2 S4 2.499(15) .
In3 S7 2.40(3) .
In3 S3 2.45(3) .
In3 S6 2.49(2) .
In3 S6 2.49(2) 29_565
In4 S7 2.49(3) .
In4 S7 2.49(3) 10_464
In4 S1 2.50(3) .
In4 S1 2.50(3) 10_464
In5 S5 2.467(19) 20_666
In5 S5 2.47(2) 29_565
In5 S8 2.486(18) 7_455
In5 S8 2.486(18) .
S1 In7 2.486(18) 22
S1 Cd2 2.486(18) 22
S4 In2 2.499(15) 29_565
S5 In5 2.467(19) 27_465
S8 In7 2.52(2) 20_666
S8 Cd2 2.52(2) 20_666
S9 In7 2.477(17) 29_565
S9 Cd2 2.477(17) 29_565
