Syntheses, crystal structure, and photoelectric properties of two selenoantimonates A-Zn-Sb-Se (A = Rb and Cs).
Zhang, Lirong; Teri, Gele; Qi, Liming; Bai, Sagala; Liu, Xin; Baiyin, Menghe; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14735–14741; doi:10.1039/d4dt01944j

data_7716852
_publ_section_title
;
 Syntheses, crystal structure, and photoelectric properties of two
 selenoantimonates A-Zn-Sb-Se (A = Rb and Cs).
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14735
_journal_page_last               14741
_journal_paper_doi               10.1039/d4dt01944j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '4(Cs), Sb2 Se7 Zn2'
_chemical_formula_sum            'Cs4 Sb2 Se7 Zn2'
_chemical_formula_weight         1458.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.755(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7022(19)
_cell_length_b                   9.3928(13)
_cell_length_c                   17.516(3)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    279.00
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.43
_cell_volume                     2001.1(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      279.0
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56570
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.917
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.3898
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1565 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.5222.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.8413
_exptl_crystal_description       block
_exptl_crystal_F_000             2473.7471
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.9945
_refine_diff_density_min         -3.7193
_refine_diff_density_rms         0.4831
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.3862
_refine_ls_goodness_of_fit_ref   1.0322
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0322
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+186.6777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3159
_reflns_number_total             3531
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01944j2.cif
_cod_data_source_block           mo_T_20230730_62Z_281K_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716851--7716852.cif.'
_cod_database_code               7716852
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'