Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.
Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.; Acta crystallographica Section B, Structural science, crystal engineering and materials 81 (2025) 235–243; doi:10.1107/S2052520625000630

data_2023440
_publ_section_title
;
 Disorder- and magnetism-driven structural changes in
 Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.
;
_journal_coeditor_code           DK5135
_journal_issue                   2
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              235
_journal_page_last               243
_journal_paper_doi               10.1107/S2052520625000630
_journal_volume                  81
_journal_year                    2025
_chemical_formula_sum            'Ga5.1 Ge0.9 Mn0.72 Sm2'
_chemical_formula_weight         761.2
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.74648(10)
_cell_length_b                   8.74648(10)
_cell_length_c                   8.74648(10)
_cell_measurement_reflns_used    32542
_cell_measurement_temperature    350.00(10)
_cell_measurement_theta_max      69.91
_cell_measurement_theta_min      2.33
_cell_volume                     669.114(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.96a 64-bit (release 27-07-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_structure_refinement  'Jana2020 (Petricek et al., 2023)'
_diffrn_ambient_temperature      350
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_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  0.0856
_diffrn_reflns_av_unetI/netI     0.0034
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55613
_diffrn_reflns_theta_full        70.16
_diffrn_reflns_theta_max         70.16
_diffrn_reflns_theta_min         4.04
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    42.609
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.5561
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.137
_refine_diff_density_max         3.99
_refine_diff_density_min         -3.60
_refine_ls_extinction_coef       400(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.4358
_refine_ls_goodness_of_fit_ref   2.4019
_refine_ls_number_constraints    0
_refine_ls_number_parameters     16
_refine_ls_number_reflns         384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.0073
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                368
_reflns_number_total             384
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5135sup1.cif
_cod_data_source_block           350K
_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/rss-feeds/IUCr/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 2023426--2023443.cif.
;
_cod_original_sg_symbol_Hall     '-F 4;2;3'
_cod_database_code               2023440
_cod_database_fobs_code          2023440