Site dependence of the magnetocaloric effect in Mn<sub>5-<i>x</i></sub> Fe <sub><i>x</i></sub> Si<sub>3</sub>.
Ait Haddouch, Mohammed; Abboushi, Nour; Sharma, Neetika; Eich, Andreas; Grzechnik, Andrzej; Li, Cheng; Tolkiehn, Martin; Alsamamra, Husain; Voigt, Jörg; Friese, Karen; Journal of applied crystallography 55 (2022) 1164–1172; doi:10.1107/S1600576722007440

data_2300726
_publ_section_title
;
 Site dependence of the magnetocaloric effect in Mn<sub>5-<i>x</i></sub>
 Fe <sub><i>x</i></sub> Si<sub>3</sub>.
;
_journal_coeditor_code           IU5027SUP1
_journal_issue                   'Pt 5'
_journal_name_full               'Journal of applied crystallography'
_journal_page_first              1164
_journal_page_last               1172
_journal_paper_doi               10.1107/S1600576722007440
_journal_volume                  55
_journal_year                    2022
_chemical_formula_moiety         'Fe2 Mn3 Si3'
_chemical_formula_sum            'Fe2 Mn3 Si3'
_chemical_formula_weight         360.8
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      193
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.85340(10)
_cell_length_b                   6.85340(10)
_cell_length_c                   4.75560(10)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    300
_cell_measurement_theta_max      37.07
_cell_measurement_theta_min      2.12
_cell_volume                     193.441(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.29a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.29a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.29a (Rigaku OD, 2018)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44279
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10552
_diffrn_reflns_theta_full        37.41
_diffrn_reflns_theta_max         37.41
_diffrn_reflns_theta_min         2.14
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.375
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.29a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    6.1938
_exptl_crystal_description       irregular
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.53
_refine_ls_extinction_coef       690(80)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_number_constraints    2
_refine_ls_number_parameters     12
_refine_ls_number_reflns         787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.0094
_refine_ls_shift/su_mean         0.0037
_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          0.0259
_refine_ls_wR_factor_ref         0.0274
_reflns_number_gt                655
_reflns_number_total             787
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            iu5027sup1.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_Hall     '-P 6c;-2'
_cod_database_code               2300726
_cod_database_fobs_code 2300726