Interplay of two magnetic sublattices in related compounds Sm<sub>2</sub>Mn<sub>1-<i>x</i></sub>Ga<sub>6-<i>y</i></sub>Ge<sub><i>y</i></sub> (<i>x</i> = 0.1-0.3, <i>y</i> = 0.6-1.0) and Sm<sub>4</sub>MnGa<sub>12-<i>y</i></sub>Ge<sub><i>y</i></sub> (<i>y</i> = 3.0-3.5) with different ordering of empty and filled (Ga,Ge)<sub>6</sub> octahedra.
Kulchu, Aleksandr; Khalaniya, Roman A.; Mironov, Andrei V.; Bogach, Alexey V.; Aksenov, Sergey M.; Lyssenko, Konstantin A.; Shevelkov, Andrei V.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1506–1516; doi:10.1039/d3dt03505k

data_7714693
_publ_section_title
;
 Interplay of two magnetic sublattices in related compounds
 Sm<sub>2</sub>Mn<sub>1-<i>x</i></sub>Ga<sub>6-<i>y</i></sub>Ge<sub><i>y</i></sub>
 (<i>x</i> = 0.1-0.3, <i>y</i> = 0.6-1.0) and
 Sm<sub>4</sub>MnGa<sub>12-<i>y</i></sub>Ge<sub><i>y</i></sub> (<i>y</i> =
 3.0-3.5) with different ordering of empty and filled (Ga,Ge)<sub>6</sub>
 octahedra.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1506
_journal_page_last               1516
_journal_paper_doi               10.1039/d3dt03505k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Sm2 Mn0.742 Ga5.1 Ge0.9'
_chemical_formula_sum            'Ga5.1 Ge0.9 Mn0.742 Sm2'
_chemical_formula_weight         762.3
_chemical_name_systematic        Sm2Mn0.74Ga5.1Ge0.9
_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'
_audit_creation_method           'Jana2006 Version : 15/02/2021'
_audit_update_record
;
2023-12-07 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7126(3)
_cell_length_b                   8.7126(3)
_cell_length_c                   8.7126(3)
_cell_measurement_reflns_used    2654
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.47
_cell_measurement_theta_min      4.68
_cell_volume                     661.37(4)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_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  0.0774
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3772
_diffrn_reflns_theta_full        56.29
_diffrn_reflns_theta_max         56.29
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    43.138
_exptl_absorpt_correction_T_max  0.0242
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_type   multi-scan,gaussian
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.6561
_exptl_crystal_description       'rectangular cuboid'
_exptl_crystal_F_000             1318
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.79
_refine_diff_density_min         -2.20
_refine_ls_extinction_coef       206(19)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_reflns         268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0011
_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          0.0235
_refine_ls_wR_factor_ref         0.0248
_reflns_number_gt                222
_reflns_number_total             268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3dt03505k1.cif
_cod_data_source_block           Sm2Mn074Ga51Ge09anharmonic
_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/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 7714691--7714694.cif.
;
_cod_original_sg_symbol_Hall     '-F 4;2;3'
_cod_database_code               7714693