Synthesis of a series of rare-earth-based multi-anion chalcogenide iodides RE3Si2SexS8−xI (RE = La, Ce, Pr, and Nd) using the flux-assisted boron–chalcogen mixture method
Panigrahi, Gopabandhu; Kashem, Habiba Binte; Morrison, Gregory; zur Loye, Hans-Conrad; Dalton Transactions 54 (2025) 6252–6260; doi:10.1039/D4DT03506B

data_7718309
_publ_section_title
;
 Synthesis of a series of rare-earth-based multi-anion chalcogenide
 iodides RE3Si2SexS8&#x2212;xI (RE = La, Ce, Pr, and Nd) using the
 flux-assisted boron--chalcogen mixture method
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              6252
_journal_page_last               6260
_journal_paper_doi               10.1039/D4DT03506B
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'I Pr3 S6.78 Se1.22 Si2'
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.57
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0090
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            Green
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_exptl_crystal_F_000             1632
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0083
_refine_ls_R_factor_gt           0.0081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.0797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0191
_refine_ls_wR_factor_ref         0.0191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2030
_reflns_number_total             2055
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           GP1077A3_OSC1
_cod_depositor_comments
'Adding full bibliography for 7718307--7718310.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.398
_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              28196
_shelx_hkl_checksum              35971