Structural stability and polymorphic transitions in LnSI (Ln = lanthanides).
Kawanishi, Shohei; Yoshida, Suguru; Ubukata, Hiroki; Yin, Congling; Yang, Yang; Morimoto, Ryusei; Clarke, Simon J.; Kageyama, Hiroshi; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10263–10269; doi:10.1039/d5dt00753d

data_7718893
_publ_section_title
;
 Structural stability and polymorphic transitions in LnSI (Ln =
 lanthanides).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10263
_journal_page_last               10269
_journal_paper_doi               10.1039/d5dt00753d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'I La S'
_chemical_formula_sum            'I La S'
_chemical_formula_weight         297.87
_chemical_name_systematic        LaSI
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_update_record
;
2025-03-28 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   7.37097(3)
_cell_length_b                   14.58707(7)
_cell_length_c                   7.08286(3)
_cell_measurement_temperature    293
_cell_volume                     761.555(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.42020
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    5.196
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.006001
_pd_meas_2theta_range_max        40.00200
_pd_meas_2theta_range_min        1.98600
_pd_meas_number_of_points        6337
_pd_proc_2theta_range_inc        0.006001
_pd_proc_2theta_range_max        40.0009
_pd_proc_2theta_range_min        1.9849
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        3.8935
_pd_proc_ls_prof_wR_expected     2.4208
_pd_proc_ls_prof_wR_factor       5.4308
_pd_proc_wavelength              0.420200
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.2427
_refine_ls_number_parameters     22
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.2112
_refine_ls_shift/su_max          0.0
_cod_data_source_file            d5dt00753d1.cif
_cod_data_source_block           LaSI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718893.cif.
;
_cod_database_code               7718893
_pd_proc_ls_prof_cr_factor       17.1855
_pd_proc_ls_prof_cwr_factor      16.5302
_pd_proc_ls_prof_cwr_expected    7.3684
_pd_proc_ls_prof_chi2            5.0329
_pd_proc_ls_prof_echi2           5.0329