Visible-light photoelectric response in semiconducting quaternary oxysulfide FeOCuS with anti-PbO-type structure
Du, Wei; zhang, ganghua; Chen, Ping; Tang, Pingying; Wang, Jing; Li, Dezeng; Hou, Jingshan; Fang, Yongzheng; Chemical Communications  (2021) –; doi:10.1039/D1CC05575E

data_7129253
_publ_section_title
;
 Visible-light photoelectric response in semiconducting quaternary
 oxysulfide FeOCuS with anti-PbO-type structure
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05575E
_journal_year                    2021
_chemical_formula_sum            'Cu Fe O S'
_chemical_formula_weight         167.46
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8219(5)
_cell_length_b                   3.8219(5)
_cell_length_c                   8.645(3)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      4.72
_cell_volume                     126.28(5)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            252
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    14.625
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, G.M., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             158.0
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0846P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                99
_reflns_number_total             128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc05575e2.cif
_cod_data_source_block           m1
_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               7129253