BaAu2S2: A Au-Based Intrinsic Photocatalyst for High-Performance Visible-Light Photocatalysis.
Zhou, Molin; Jiang, Xin; Jiang, Xingxing; Xiao, Ke; Guo, Yangwu; Huang, Hongwei; Lin, Zheshuai; Yao, Jiyong; Tung, Chen-Ho; Wu, Li-Zhu; Wu, Yicheng; Inorganic chemistry 56 (2017) 5173–5181; doi:10.1021/acs.inorgchem.7b00319

data_4345844
_publ_section_title
;
 BaAu2S2: A Au-Based Intrinsic Photocatalyst for High-Performance
 Visible-Light Photocatalysis.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5173
_journal_page_last               5181
_journal_paper_doi               10.1021/acs.inorgchem.7b00319
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         '8(Au0.25 Ba0.125 S0.25)'
_chemical_formula_sum            'Au2 Ba S2'
_chemical_formula_weight         595.39
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-14
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.38972(16)
_cell_length_b                   6.38972(16)
_cell_length_c                   12.7872(11)
_cell_measurement_reflns_used    1075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2020
_cell_measurement_theta_min      3.1817
_cell_volume                     522.08(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
G. M. Sheldrick,
A short history of SHELX.
Acta. Crystallogr. Sect. A: Found. Crystallogr. (2008). 64, 112-122.
;
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -49.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -77.0000   60.0000 37

  2 omega   -5.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000  -60.0000 93

  3 omega   -6.00   21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000   60.0000 27

  4 omega   -1.00   79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711   77.0000   90.0000 80

  5 omega  -44.00   50.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -77.0000 -180.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0813117000
_diffrn_orient_matrix_UB_12      -0.0116430000
_diffrn_orient_matrix_UB_13      -0.0373313000
_diffrn_orient_matrix_UB_21      -0.0172389000
_diffrn_orient_matrix_UB_22      -0.1039499000
_diffrn_orient_matrix_UB_23      0.0174925000
_diffrn_orient_matrix_UB_31      -0.0736260000
_diffrn_orient_matrix_UB_32      0.0372362000
_diffrn_orient_matrix_UB_33      0.0371439000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1464
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.56
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    64.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    7.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.273
_refine_diff_density_min         -3.223
_refine_diff_density_rms         0.892
_refine_ls_extinction_coef       0.0025(3)
_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   1.362
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         156
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.391
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                148
_reflns_number_total             156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00319_si_001.cif
_cod_data_source_block           exp_4235
_cod_database_code               4345844
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32