bcc Superstructures: RE2RuIn with RE = Sc, Y, Dy-Tm and Lu
Pöttgen, Rainer; Reimann, Maximilian Kai; Kalychak, Yaroslav M.; Hulai, Nataliia; Dolsinis, Nikos; Osthues, Helena; Amirjalayer, Saeed; Dalton Transactions  (2022) –; doi:10.1039/D2DT02357A

data_7711109
_publ_section_title
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 bcc Superstructures: RE2RuIn with RE = Sc, Y, Dy-Tm and Lu
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02357A
_journal_year                    2022
_chemical_formula_sum            'In Ru Sc2'
_chemical_formula_weight         305.8
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.3026(8)
_cell_length_b                   3.3026(8)
_cell_length_c                   7.0520(15)
_cell_measurement_temperature    293
_cell_volume                     76.92(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'IPDS Stoe'
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0041
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            615
_diffrn_reflns_theta_full        33.81
_diffrn_reflns_theta_max         33.81
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    16.1
_exptl_crystal_density_diffrn    6.60
_exptl_crystal_F_000             135
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       113(18)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.81
_refine_ls_goodness_of_fit_ref   1.81
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_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          0.0409
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                123
_reflns_number_total             124
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2dt02357a1.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
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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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        76.9
_cod_original_sg_symbol_Hall     '-P 4;-2'
_cod_original_formula_sum        'In1 Ru1 Sc2'
_cod_database_code               7711109