#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120112.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_4120112
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 Cu0.40 In28 O4 S52'
_chemical_formula_sum            'Cd6 Cu0.4 In28 O4 S52'
_chemical_formula_weight         5645.90
_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                   27.4878(9)
_cell_length_b                   27.4878(9)
_cell_length_c                   26.6357(9)
_cell_measurement_temperature    150(2)
_cell_volume                     20125.4(12)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46269
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    4.344
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             10142
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       0.000114(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0779
_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)+(0.1232P)²+929.7145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2813
_reflns_number_gt                1431
_reflns_number_total             2447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404181c_si_002_2.cif
_cod_data_source_block           ISC-10-CuCdInS-0.4
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Cd6 Cu0.40 In28 O4 S52'
_cod_database_code               4120112
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
Cu1 Cu 0.0000 0.7500 0.1250 0.082(7) Uani 0.40 8 d SP
Cd1 Cd 0.14312(9) 0.7500 0.12441(8) 0.0623(10) Uani 0.50 2 d SP
In6 In 0.14312(9) 0.7500 0.12441(8) 0.0623(10) Uani 0.50 2 d SP
Cd2 Cd 0.07159(6) 0.67848(6) 0.02047(6) 0.0629(9) Uani 0.50 1 d P
In7 In 0.07159(6) 0.67848(6) 0.02047(6) 0.0629(9) Uani 0.50 1 d P
In1 In 0.28053(12) 0.7500 -0.08027(11) 0.1002(13) Uani 1 2 d S
In2 In 0.21750(7) 0.67585(7) 0.02001(6) 0.0737(9) Uani 1 1 d .
In3 In 0.14303(10) 0.7500 -0.08861(9) 0.0737(10) Uani 1 2 d S
In4 In 0.0000 0.7500 -0.08734(12) 0.0643(12) Uani 1 4 d S
In5 In 0.14541(6) 0.89541(6) 0.1250 0.0652(10) Uani 1 2 d S
S1 S 0.2894(3) 0.6749(3) -0.0321(3) 0.095(3) Uani 1 1 d .
S2 S 0.2139(4) 0.7500 -0.1409(4) 0.107(4) Uani 1 2 d S
S3 S 0.1443(2) 0.6752(2) -0.0353(2) 0.0665(19) Uani 1 1 d .
S4 S 0.0713(3) 0.7500 -0.1409(3) 0.075(3) Uani 1 2 d S
S5 S 0.2200(3) 0.7500 0.0743(3) 0.067(3) Uani 1 2 d S
S6 S 0.0000 0.6730(3) -0.0366(3) 0.060(3) Uani 1 2 d S
S7 S 0.0667(3) 0.7500 0.0761(3) 0.059(3) Uani 1 2 d S
S8 S 0.1483(2) 0.8221(2) 0.1802(2) 0.0622(19) Uani 1 1 d .
S9 S 0.1468(3) 0.9675(3) 0.1782(2) 0.079(2) Uani 1 1 d .
O1 O 0.3515(14) 0.7500 -0.1341(13) 0.192(18) 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
S7 Cu1 S7 109.6(2) . 20_666
S7 Cu1 S7 109.2(4) . 10_464
S7 Cu1 S7 109.6(2) 20_666 10_464
S7 Cu1 S7 109.6(2) . 27_465
S7 Cu1 S7 109.2(4) 20_666 27_465
S7 Cu1 S7 109.6(2) 10_464 27_465
S7 Cd1 S8 111.22(19) . .
S7 Cd1 S8 111.21(19) . 29_565
S8 Cd1 S8 106.0(3) . 29_565
S7 Cd1 S5 116.2(3) . .
S8 Cd1 S5 105.7(2) . .
S8 Cd1 S5 105.8(2) 29_565 .
S7 Cd2 S8 111.1(2) . 27_465
S7 Cd2 S6 111.8(3) . .
S8 Cd2 S6 106.0(2) 27_465 .
S7 Cd2 S3 115.5(3) . .
S8 Cd2 S3 106.2(2) 27_465 .
S6 Cd2 S3 105.6(2) . .
O1 In1 S2 102.2(10) . .
O1 In1 S1 103.3(5) . 29_565
S2 In1 S1 115.0(2) . 29_565
O1 In1 S1 103.3(5) . .
S2 In1 S1 115.0(2) . .
S1 In1 S1 115.4(4) 29_565 .
S1 In2 S9 108.5(3) . 27_465
S1 In2 S3 108.7(2) . .
S9 In2 S3 109.3(2) 27_465 .
S1 In2 S5 108.6(3) . .
S9 In2 S5 110.0(2) 27_465 .
S3 In2 S5 111.7(3) . .
S2 In3 S4 109.2(3) . .
S2 In3 S3 108.6(2) . .
S4 In3 S3 109.86(19) . .
S2 In3 S3 108.6(2) . 29_565
S4 In3 S3 109.86(19) . 29_565
S3 In3 S3 110.7(3) . 29_565
S4 In4 S4 107.9(4) 10_464 .
S4 In4 S6 108.48(13) 10_464 .
S4 In4 S6 108.48(13) . .
S4 In4 S6 108.48(13) 10_464 10_464
S4 In4 S6 108.48(13) . 10_464
S6 In4 S6 114.8(4) . 10_464
S9 In5 S9 108.2(3) 7_455 .
S9 In5 S8 108.3(2) 7_455 7_455
S9 In5 S8 109.2(2) . 7_455
S9 In5 S8 109.2(2) 7_455 .
S9 In5 S8 108.3(2) . .
S8 In5 S8 113.5(3) 7_455 .
In2 S1 In1 102.2(3) . .
In3 S2 In1 103.0(4) . .
Cd2 S3 In2 107.2(2) . .
Cd2 S3 In3 107.3(2) . .
In2 S3 In3 110.0(3) . .
In3 S4 In4 108.7(3) . .
In2 S5 In2 109.3(3) 29_565 .
In2 S5 Cd1 106.6(3) 29_565 .
In2 S5 Cd1 106.6(3) . .
Cd2 S6 In7 104.4(3) . 22
Cd2 S6 Cd2 104.4(3) . 22
In7 S6 Cd2 0.00(9) 22 22
Cd2 S6 In4 106.1(2) . .
In7 S6 In4 106.1(2) 22 .
Cd2 S6 In4 106.1(2) 22 .
Cu1 S7 Cd1 113.1(3) . .
Cu1 S7 In7 113.1(2) . 29_565
Cd1 S7 In7 105.5(2) . 29_565
Cu1 S7 Cd2 113.1(2) . 29_565
Cd1 S7 Cd2 105.5(2) . 29_565
In7 S7 Cd2 0.00(8) 29_565 29_565
Cu1 S7 Cd2 113.1(2) . .
Cd1 S7 Cd2 105.5(2) . .
In7 S7 Cd2 105.8(3) 29_565 .
Cd2 S7 Cd2 105.8(3) 29_565 .
Cd1 S8 In7 105.3(2) . 20_666
Cd1 S8 Cd2 105.3(2) . 20_666
In7 S8 Cd2 0.00(9) 20_666 20_666
Cd1 S8 In5 106.9(2) . .
In7 S8 In5 106.8(2) 20_666 .
Cd2 S8 In5 106.8(2) 20_666 .
In2 S9 In5 108.5(3) 20_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S7 2.250(9) .
Cu1 S7 2.250(9) 20_666
Cu1 S7 2.250(9) 10_464
Cu1 S7 2.250(9) 27_465
Cd1 S7 2.463(8) .
Cd1 S8 2.481(6) .
Cd1 S8 2.481(6) 29_565
Cd1 S5 2.499(10) .
Cd2 S7 2.465(5) .
Cd2 S8 2.486(6) 27_465
Cd2 S6 2.490(5) .
Cd2 S3 2.491(6) .
In1 O1 2.42(3) .
In1 S2 2.442(11) .
In1 S1 2.442(8) 29_565
In1 S1 2.442(8) .
In2 S1 2.416(7) .
In2 S9 2.428(7) 27_465
In2 S3 2.493(7) .
In2 S5 2.499(5) .
In3 S2 2.395(11) .
In3 S4 2.413(9) .
In3 S3 2.499(7) .
In3 S3 2.499(7) 29_565
In4 S4 2.425(9) 10_464
In4 S4 2.425(9) .
In4 S6 2.511(9) .
In4 S6 2.511(9) 10_464
In5 S9 2.436(7) 7_455
In5 S9 2.436(7) .
In5 S8 2.495(6) 7_455
In5 S8 2.495(6) .
S5 In2 2.499(5) 29_565
S6 In7 2.491(5) 22
S6 Cd2 2.491(5) 22
S7 In7 2.465(5) 29_565
S7 Cd2 2.465(5) 29_565
S8 In7 2.486(6) 20_666
S8 Cd2 2.486(6) 20_666
S9 In2 2.428(7) 20_666
