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_7719012
_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         'Fe32.6 Ge33 Si2'
_chemical_formula_sum            'Fe32.598 Ge32.939 Si2.061'
_chemical_formula_weight         4269.4
_chemical_name_systematic        Fe32.6Ge33Si2
_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 : 25/10/2015'
_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                   11.8953(13)
_cell_length_b                   11.8953(13)
_cell_length_c                   7.5446(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.8957
_cell_measurement_theta_min      3.4255
_cell_volume                     924.52(17)
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_collection       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_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      100(2)
_diffrn_detector                 'PHOTON 100 CMOS detector'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support 'MiTeGen crystal sample holder'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23449
_diffrn_reflns_theta_full        32.04
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    38.668
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.6683
_exptl_crystal_description       'truncated prism'
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.98
_refine_diff_density_min         -1.94
_refine_ls_extinction_coef       320(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.40
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_constraints    0
_refine_ls_number_parameters     49
_refine_ls_number_reflns         689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0199
_refine_ls_wR_factor_ref         0.0217
_reflns_number_gt                602
_reflns_number_total             689
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt00654f2.cif
_cod_data_source_block           Fe32p6Ge33Si2
_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               7719012