Spin reorientation and magnetic frustration in Fe<sub>32+<i>δ</i></sub>Ge<sub>35-<i>x</i></sub>Si<sub><i>x</i></sub> with a kagome lattice broken by crystallographic intergrowth.
Khalaniya, Roman A.; Verchenko, Valeriy Yu; Mironov, Andrei V.; Samarin, Alexander N.; Bogach, Alexey V.; Kulchu, Aleksandr N.; Polevik, Alexey O.; Wei, Zheng; Dikarev, Evgeny V.; Stern, Raivo; Shevelkov, Andrei V.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8317–8330; doi:10.1039/d5dt00654f

data_7719013
_publ_section_title
;
 Spin reorientation and magnetic frustration in
 Fe<sub>32+<i>&#x3b4;</i></sub>Ge<sub>35-<i>x</i></sub>Si<sub><i>x</i></sub>
 with a kagome lattice broken by crystallographic intergrowth.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8317
_journal_page_last               8330
_journal_paper_doi               10.1039/d5dt00654f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Fe32.8 Ge29.7 Si5.3'
_chemical_formula_sum            'Fe32.83 Ge29.693 Si5.307'
_chemical_formula_weight         4137.9
_chemical_name_systematic        Fe32.8Ge30Si5
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_creation_method           'Jana2006 Version : 15/02/2021'
_audit_update_record
;
2025-04-13 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   11.8274(18)
_cell_length_b                   11.8274(18)
_cell_length_c                   7.5597(11)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.440
_cell_measurement_theta_min      29.163
_cell_volume                     915.8(2)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics    'VESTA 3 (Momma & Izumi, 2011)'
_computing_publication_material  'Jana2006 (Petricek, Dusek & Palatinus, 2014)'
_computing_structure_refinement  'Jana2006 (Petricek, Dusek & Palatinus, 2014)'
_computing_structure_solution    'prior model (Khalaniya et al, 2019)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2480
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    19.09
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.5027
_exptl_crystal_description       'truncated prism'
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.54
_refine_diff_density_min         -2.62
_refine_ls_extinction_coef       1870(140)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.08
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_constraints    4
_refine_ls_number_parameters     49
_refine_ls_number_reflns         698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.0438
_refine_ls_shift/su_mean         0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0010240001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                494
_reflns_number_total             698
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt00654f2.cif
_cod_data_source_block           Fe32p8Ge30Si5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_Hall     '-P 6;-2'
_cod_database_code               7719013