Redetermination of the crystal structures of rare-earth trirhodium diboride <i>RE</i>Rh~3~B~2~ (<i>RE</i> = Pr, Nd and Sm) from single-crystal X-ray data
Tokuda, Makoto; Yubuta, Kunio; Shishido, Toetsu; Sugiyama, Kazumasa; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989021013311

data_2243959
_publ_section_title
;
 Redetermination of the crystal structures of rare-earth trirhodium
 diboride <i>RE</i>Rh~3~B~2~ (<i>RE</i> = Pr, Nd and Sm) from
 single-crystal X-ray data
;
_journal_coeditor_code           WM5627
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021013311
_journal_volume                  78
_journal_year                    2022
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          'Nd Rh3 B2'
_chemical_formula_moiety         'Nd Rh3 B2'
_chemical_formula_sum            'B2 Nd Rh3'
_chemical_formula_weight         474.59
_chemical_name_systematic
;
Neodymium trirhodium diboride
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.4527(2)
_cell_length_b                   5.4527(2)
_cell_length_c                   3.11066(13)
_cell_measurement_reflns_used    729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.6520
_cell_measurement_theta_min      4.3110
_cell_volume                     80.095(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0101
_diffrn_reflns_av_unetI/netI     0.0058
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.216
_diffrn_reflns_theta_min         4.316
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    30.573
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    9.839
_exptl_crystal_description       block
_exptl_crystal_F_000             205
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.974
_refine_diff_density_min         -2.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0125
_refine_ls_R_factor_gt           0.0121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0315
_reflns_number_gt                130
_reflns_number_total             131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5627sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        80.096(8)
_cod_original_formula_sum        'Nd Rh3 B2'
_cod_database_code               2243959
_shelx_hkl_checksum              1640
_shelx_res_checksum              56486
_cod_database_fobs_code 2243959