Discrete supertetrahedral CuInS nanoclusters and their application in fabrication of cluster-sensitized TiO2 photoelectrodes
Li, Zhao-Qi; Mo, Chong-Jiao; Guo, Yao; Xu, Nan-Nan; Zhu, Qin-Yu; Dai, Jie; Journal of Materials Chemistry A 5 (2017) 8519–; doi:10.1039/C7TA00247E

data_7236525
_publ_section_title
;
 Discrete supertetrahedral CuInS nanoclusters and their application in
 fabrication of cluster-sensitized TiO2 photoelectrodes
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8519
_journal_paper_doi               10.1039/C7TA00247E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C24 H36 Cu5 In30 N4 S56'
_chemical_formula_weight         5938.23
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-23 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1076(13)
_cell_length_b                   29.1076(13)
_cell_length_c                   23.5668(19)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      3.5
_cell_volume                     19967(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26005
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.808
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       block
_exptl_crystal_F_000             10876
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
TITL T in I4(1)/a
CELL   29.1076   29.1076   23.5668     90.00     90.00     90.00
SPGR I41/a
C101 0.969 0.625 0.243 !       2.89 eA-3
C102 0.349 0.220 0.060 !       2.68 eA-3
Q103 0.930 0.282 0.195 !       2.68 eA-3
C104 0.568 0.740 0.068 !       2.65 eA-3
C105 0.170 0.959 0.008 !       2.60 eA-3
C106 0.186 0.936 0.033 !       2.59 eA-3
C107 0.372 0.344 0.047 !       2.51 eA-3
Q108 0.670 0.443 0.073 !       2.42 eA-3
C109 0.971 0.571 0.052 !       2.38 eA-3
C110 0.010 0.969 0.045 !       2.38 eA-3
C111 0.219 0.500 0.045 !       2.32 eA-3
C112 0.477 0.657 0.166 !       2.31 eA-3
C113 0.949 0.897 0.208 !       2.28 eA-3
Q114 0.064 0.257 0.196 !       2.24 eA-3
C115 0.236 0.080 0.235 !       2.21 eA-3
C116 0.111 0.962 0.058 !       2.21 eA-3
Q117 0.039 0.008 0.133 !       2.20 eA-3
C118 1.001 0.633 0.203 !       2.20 eA-3
C119 0.334 0.412 0.196 !       2.19 eA-3
Q120 0.122 0.149 0.070 !       2.17 eA-3
C121 0.857 0.539 0.056 !       2.16 eA-3
Q122 0.923 0.147 0.064 !       2.16 eA-3
Q123 0.890 0.134 0.070 !       2.16 eA-3
C124 0.273 0.133 0.167 !       2.14 eA-3
C125 0.612 0.947 0.233 !       2.13 eA-3
Q126 0.824 0.907 0.198 !       2.13 eA-3
C127 0.634 0.198 0.011 !       2.13 eA-3
C128 0.827 1.001 0.096 !       2.13 eA-3
Q129 0.335 0.010 0.008 !       2.12 eA-3
C130 0.257 0.194 0.198 !       2.12 eA-3
C131 0.693 0.086 0.158 !       2.12 eA-3
Q132 0.072 0.022 0.236 !       2.11 eA-3
C133 0.951 0.547 0.125 !       2.11 eA-3
C134 0.539 0.781 0.228 !       2.10 eA-3
C135 0.737 0.210 0.185 !       2.10 eA-3
Q136 0.814 0.079 0.007 !       2.10 eA-3
C137 0.797 0.428 0.203 !       2.09 eA-3
Q138 0.996 0.696 0.171 !       2.09 eA-3
C139 0.711 0.347 0.170 !       2.09 eA-3
Q140 0.890 0.334 0.155 !       2.08 eA-3
Q141 0.946 0.120 0.071 !       2.07 eA-3
C142 0.544 0.742 0.181 !       2.06 eA-3
Q143 0.154 0.227 0.086 !       2.06 eA-3
C144 0.323 0.205 0.057 !       2.06 eA-3
Q145 0.665 0.031 0.251 !       2.04 eA-3
Q146 0.525 0.397 0.103 !       2.04 eA-3
Q147 0.023 0.663 0.006 !       2.03 eA-3
C148 0.124 0.532 0.053 !       2.03 eA-3
C149 0.478 0.664 0.227 !       2.03 eA-3
C150 0.978 0.164 0.727 !       2.03 eA-3
C151 0.086 0.726 0.479 !       2.03 eA-3
C152 0.586 0.226 0.979 !       2.03 eA-3
C153 0.476 0.704 0.194 !       2.03 eA-3
C154 0.670 0.008 0.226 !       2.03 eA-3
Q155 0.880 0.097 0.076 !       2.02 eA-3
Q156 0.657 0.226-0.002 !       2.01 eA-3
Q157 0.507 0.263 0.007 !       2.01 eA-3
Q158 0.821 0.469 0.026 !       2.00 eA-3
Q159 0.474 0.094 0.749 !       2.00 eA-3
C160 0.485 0.155 0.781 !       2.00 eA-3
Q161 0.277 0.220 0.023 !       2.00 eA-3
Q162 0.123 0.290 0.099 !       1.99 eA-3
C163 0.343 0.345 0.127 !       1.99 eA-3
C164 0.183 0.954 0.044 !       1.98 eA-3
Q165 0.008 0.538 0.170 !       1.98 eA-3
C166 0.727 0.342 0.207 !       1.98 eA-3
Q167 0.861 0.741 0.140 !       1.97 eA-3
Q168 0.576 0.579 0.233 !       1.97 eA-3
Q169 0.015 0.986 0.151 !       1.97 eA-3
C170 0.227 0.476 0.080 !       1.97 eA-3
C171 0.194 0.456 0.009 !       1.96 eA-3
Q172 0.687 1.000 0.033 !       1.96 eA-3
C173 0.397 0.271 0.014 !       1.96 eA-3
Q174 0.134 0.655 0.085 !       1.95 eA-3
Q175 0.637 0.163 0.208 !       1.95 eA-3
C176 1.002 0.563 0.063 !       1.94 eA-3
C177 0.087 0.893 0.156 !       1.94 eA-3
C178 0.047 0.531 0.034 !       1.94 eA-3
C179 0.223 0.047 0.209 !       1.93 eA-3
Q180 0.017 0.886 0.107 !       1.93 eA-3
C181 0.752 0.984 0.031 !       1.92 eA-3
C182 0.269 0.362 0.242 !       1.92 eA-3
Q183 0.882 0.320 0.087 !       1.92 eA-3
Q184 0.022 0.430 0.172 !       1.91 eA-3
Q185 0.916 0.101 0.076 !       1.91 eA-3
Q186 0.054 0.979 0.147 !       1.91 eA-3
C187 0.956 0.642 0.201 !       1.90 eA-3
C188 0.283 0.447 0.072 !       1.90 eA-3
Q189 0.533 0.196 0.053 !       1.90 eA-3
C190 0.796 0.492 0.124 !       1.90 eA-3
C191 0.633 0.118 0.044 !       1.90 eA-3
C192 0.594 0.759 0.100 !       1.88 eA-3
Q193 0.107 0.960 0.155 !       1.88 eA-3
Q194 0.128 0.580 0.240 !       1.88 eA-3
Q195 0.319 0.445 0.145 !       1.88 eA-3
C196 0.029 0.952 0.068 !       1.88 eA-3
Q197 0.244 0.196 0.006 !       1.87 eA-3
C198 0.657 0.250 0.074 !       1.87 eA-3
C199 0.324 0.439 0.179 !       1.87 eA-3
;
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+400.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             8786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta00247e2.cif
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7236525
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.614
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              59983
_shelxl_version_number           2013-2
_shelx_hkl_checksum              44649