Crystal Structure Design and Multiband Physical Properties of Quaternary Sulfide Ba5Bi2Co2S10 for Optoelectronic Conversion
Bu, Kejun; Zhang, Xian; Huang, Jian; Luo, Mengjia; Chong, Zheng; Wang, Ruiqi; Wang, Dong; He, Jianqiao; Zhao, Wei; Che, Xiangli; Huang, Fu Qiang; Chemical Communications  (2019) –; doi:10.1039/C9CC00794F

data_7123216
_publ_section_title
;
 Crystal Structure Design and Multiband Physical Properties of Quaternary
 Sulfide Ba5Bi2Co2S10 for Optoelectronic Conversion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00794F
_journal_year                    2019
_chemical_formula_iupac          'Ba5 Bi2 Co2 S10'
_chemical_formula_sum            'Ba1.25 Bi0.5 Co0.5 S2.5'
_chemical_formula_weight         385.78
_chemical_name_systematic        Ba5Bi2Co2S10
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_update_record
;
2018-11-08 deposited with the CCDC.    2019-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.664(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9913(5)
_cell_length_b                   12.5989(6)
_cell_length_c                   9.1253(5)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      27.4879
_cell_measurement_theta_min      2.8172
_cell_volume                     1000.05(9)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    29.837
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.080
_refine_diff_density_min         -2.772
_refine_ls_extinction_coef       0.00273(6)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0023P)^2^+23.2714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                1527
_reflns_number_total             1841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00794f2.cif
_cod_data_source_block           BaBiCoS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'Ba1.25 Bi0.50 Co0.50 S2.50'
_cod_database_code               7123216
_shelx_res_checksum              92160