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_7718308
_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            'Ce3 I S6.61 Se1.39 Si2'
_chemical_formula_weight         925.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2025-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.56
_cell_volume                     1374.67(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      298(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.557
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    16.827
_exptl_absorpt_correction_T_max  0.4950
_exptl_absorpt_correction_T_min  0.3601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.470
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.072
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_refine_diff_density_rms         0.094
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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   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0106
_refine_ls_R_factor_gt           0.0095
_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^)+(0.0063P)^2^+3.7284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0216
_refine_ls_wR_factor_ref         0.0221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2010
_reflns_number_total             2099
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           GP1077A2_OSW2
_cod_depositor_comments
'Adding full bibliography for 7718307--7718310.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7718308
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.377
_shelx_estimated_absorpt_t_max   0.624
_shelx_res_checksum              80034
_shelx_hkl_checksum              93625