#------------------------------------------------------------------------------
#$Date: 2021-12-22 05:13:15 +0200 (Wed, 22 Dec 2021) $
#$Revision: 271579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243959
loop_
_publ_author_name
'Tokuda, Makoto'
'Yubuta, Kunio'
'Shishido, Toetsu'
'Sugiyama, Kazumasa'
_publ_section_title
;
 Redetermination of the crystal structures of rare-earth trirhodium
 diboride RERh₃B₂ (RE = 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
;
VESTA (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       'ω 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/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd1 0.000000 0.000000 0.000000 0.00818(9) Uani d 1 . .
Rh Rh1 0.500000 0.000000 0.500000 0.00674(8) Uani d 1 . .
B B1 0.333333 0.666667 0.000000 0.0093(6) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Nd1 Nd1 Nd1 1_556 1_554 180.0 ?
Nd1 Nd1 Rh1 1_556 3_665 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 3_665 119.7040(10) ?
Nd1 Nd1 Rh1 1_556 3_554 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 3_554 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 3_554 180.0 ?
Nd1 Nd1 Rh1 1_556 2 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 2 119.7040(10) ?
Rh1 Nd1 Rh1 3_665 2 51.4810(10) ?
Rh1 Nd1 Rh1 3_554 2 128.5190(10) ?
Nd1 Nd1 Rh1 1_556 2_544 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 2_544 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 2_544 128.5190(10) ?
Rh1 Nd1 Rh1 3_554 2_544 51.4810(10) ?
Rh1 Nd1 Rh1 2 2_544 180.0 ?
Nd1 Nd1 Rh1 1_556 . 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 . 119.7040(10) ?
Rh1 Nd1 Rh1 3_665 . 51.4810(10) ?
Rh1 Nd1 Rh1 3_554 . 128.5190(10) ?
Rh1 Nd1 Rh1 2 . 97.568(2) ?
Rh1 Nd1 Rh1 2_544 . 82.432(2) ?
Nd1 Nd1 Rh1 1_556 1_454 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 1_454 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 1_454 128.5190(10) ?
Rh1 Nd1 Rh1 3_554 1_454 51.4810(10) ?
Rh1 Nd1 Rh1 2 1_454 82.432(2) ?
Rh1 Nd1 Rh1 2_544 1_454 97.568(2) ?
Rh1 Nd1 Rh1 . 1_454 180.0 ?
Nd1 Nd1 Rh1 1_556 3 60.296(2) ?
Nd1 Nd1 Rh1 1_554 3 119.704(2) ?
Rh1 Nd1 Rh1 3_665 3 120.592(3) ?
Rh1 Nd1 Rh1 3_554 3 59.408(3) ?
Rh1 Nd1 Rh1 2 3 97.568(2) ?
Rh1 Nd1 Rh1 2_544 3 82.432(2) ?
Rh1 Nd1 Rh1 . 3 97.568(2) ?
Rh1 Nd1 Rh1 1_454 3 82.432(2) ?
Nd1 Nd1 Rh1 1_556 3_664 119.704(2) ?
Nd1 Nd1 Rh1 1_554 3_664 60.296(2) ?
Rh1 Nd1 Rh1 3_665 3_664 59.408(3) ?
Rh1 Nd1 Rh1 3_554 3_664 120.592(3) ?
Rh1 Nd1 Rh1 2 3_664 82.432(2) ?
Rh1 Nd1 Rh1 2_544 3_664 97.568(2) ?
Rh1 Nd1 Rh1 . 3_664 82.432(2) ?
Rh1 Nd1 Rh1 1_454 3_664 97.568(2) ?
Rh1 Nd1 Rh1 3 3_664 180.0 ?
Nd1 Nd1 Rh1 1_556 1_455 60.2960(10) ?
Nd1 Nd1 Rh1 1_554 1_455 119.7040(10) ?
Rh1 Nd1 Rh1 3_665 1_455 97.568(3) ?
Rh1 Nd1 Rh1 3_554 1_455 82.432(3) ?
Rh1 Nd1 Rh1 2 1_455 51.4810(10) ?
Rh1 Nd1 Rh1 2_544 1_455 128.5190(10) ?
Rh1 Nd1 Rh1 . 1_455 120.592(3) ?
Rh1 Nd1 Rh1 1_454 1_455 59.408(3) ?
Rh1 Nd1 Rh1 3 1_455 51.4810(10) ?
Rh1 Nd1 Rh1 3_664 1_455 128.5190(10) ?
Nd1 Nd1 Rh1 1_556 1_554 119.7040(10) ?
Nd1 Nd1 Rh1 1_554 1_554 60.2960(10) ?
Rh1 Nd1 Rh1 3_665 1_554 82.432(3) ?
Rh1 Nd1 Rh1 3_554 1_554 97.568(3) ?
Rh1 Nd1 Rh1 2 1_554 128.5190(10) ?
Rh1 Nd1 Rh1 2_544 1_554 51.4810(10) ?
Rh1 Nd1 Rh1 . 1_554 59.408(3) ?
Rh1 Nd1 Rh1 1_454 1_554 120.592(3) ?
Rh1 Nd1 Rh1 3 1_554 128.5190(10) ?
Rh1 Nd1 Rh1 3_664 1_554 51.4810(10) ?
Rh1 Nd1 Rh1 1_455 1_554 180.0 ?
B1 Rh1 B1 13_666 1_545 180.0 ?
B1 Rh1 B1 13_666 13_665 89.314(4) ?
B1 Rh1 B1 1_545 13_665 90.686(4) ?
B1 Rh1 B1 13_666 1_546 90.686(4) ?
B1 Rh1 B1 1_545 1_546 89.314(4) ?
B1 Rh1 B1 13_665 1_546 180.0 ?
B1 Rh1 Rh1 13_666 2_655 51.9740(10) ?
B1 Rh1 Rh1 1_545 2_655 128.0260(10) ?
B1 Rh1 Rh1 13_665 2_655 51.9740(10) ?
B1 Rh1 Rh1 1_546 2_655 128.0260(10) ?
B1 Rh1 Rh1 13_666 2_545 128.0260(10) ?
B1 Rh1 Rh1 1_545 2_545 51.9740(10) ?
B1 Rh1 Rh1 13_665 2_545 128.026(2) ?
B1 Rh1 Rh1 1_546 2_545 51.9740(10) ?
Rh1 Rh1 Rh1 2_655 2_545 180.0 ?
B1 Rh1 Rh1 13_666 3_665 51.9730(10) ?
B1 Rh1 Rh1 1_545 3_665 128.0270(10) ?
B1 Rh1 Rh1 13_665 3_665 51.9730(10) ?
B1 Rh1 Rh1 1_546 3_665 128.0270(10) ?
Rh1 Rh1 Rh1 2_655 3_665 60.0 ?
Rh1 Rh1 Rh1 2_545 3_665 120.0 ?
B1 Rh1 Rh1 13_666 3_655 128.027(2) ?
B1 Rh1 Rh1 1_545 3_655 51.9730(10) ?
B1 Rh1 Rh1 13_665 3_655 128.0270(10) ?
B1 Rh1 Rh1 1_546 3_655 51.9730(10) ?
Rh1 Rh1 Rh1 2_655 3_655 120.0 ?
Rh1 Rh1 Rh1 2_545 3_655 60.0 ?
Rh1 Rh1 Rh1 3_665 3_655 180.0 ?
B1 Rh1 Rh1 13_666 1_556 45.343(2) ?
B1 Rh1 Rh1 1_545 1_556 134.6570(10) ?
B1 Rh1 Rh1 13_665 1_556 134.657(2) ?
B1 Rh1 Rh1 1_546 1_556 45.343(2) ?
Rh1 Rh1 Rh1 2_655 1_556 90.0 ?
Rh1 Rh1 Rh1 2_545 1_556 90.0 ?
Rh1 Rh1 Rh1 3_665 1_556 90.0 ?
Rh1 Rh1 Rh1 3_655 1_556 90.0 ?
B1 Rh1 Rh1 13_666 1_554 134.657(2) ?
B1 Rh1 Rh1 1_545 1_554 45.343(2) ?
B1 Rh1 Rh1 13_665 1_554 45.343(2) ?
B1 Rh1 Rh1 1_546 1_554 134.657(2) ?
Rh1 Rh1 Rh1 2_655 1_554 90.0 ?
Rh1 Rh1 Rh1 2_545 1_554 90.0 ?
Rh1 Rh1 Rh1 3_665 1_554 90.0 ?
Rh1 Rh1 Rh1 3_655 1_554 90.0 ?
Rh1 Rh1 Rh1 1_556 1_554 180.0 ?
B1 Rh1 Nd1 13_666 . 110.381(2) ?
B1 Rh1 Nd1 1_545 . 69.619(2) ?
B1 Rh1 Nd1 13_665 . 69.617(2) ?
B1 Rh1 Nd1 1_546 . 110.383(2) ?
Rh1 Rh1 Nd1 2_655 . 115.7 ?
Rh1 Rh1 Nd1 2_545 . 64.3 ?
Rh1 Rh1 Nd1 3_665 . 64.2590(10) ?
Rh1 Rh1 Nd1 3_655 . 115.7410(10) ?
Rh1 Rh1 Nd1 1_556 . 119.7040(10) ?
Rh1 Rh1 Nd1 1_554 . 60.2960(10) ?
B1 Rh1 Nd1 13_666 1_656 69.619(2) ?
B1 Rh1 Nd1 1_545 1_656 110.381(2) ?
B1 Rh1 Nd1 13_665 1_656 110.383(2) ?
B1 Rh1 Nd1 1_546 1_656 69.617(2) ?
Rh1 Rh1 Nd1 2_655 1_656 64.3 ?
Rh1 Rh1 Nd1 2_545 1_656 115.7 ?
Rh1 Rh1 Nd1 3_665 1_656 115.7410(10) ?
Rh1 Rh1 Nd1 3_655 1_656 64.2590(10) ?
Rh1 Rh1 Nd1 1_556 1_656 60.2960(10) ?
Rh1 Rh1 Nd1 1_554 1_656 119.7040(10) ?
Nd1 Rh1 Nd1 . 1_656 180.0 ?
Rh1 B1 Rh1 2_554 1_565 138.3320(10) ?
Rh1 B1 Rh1 2_554 2 89.314(4) ?
Rh1 B1 Rh1 1_565 2 76.053(3) ?
Rh1 B1 Rh1 2_554 1_564 76.053(3) ?
Rh1 B1 Rh1 1_565 1_564 89.314(4) ?
Rh1 B1 Rh1 2 1_564 138.3320(10) ?
Rh1 B1 Rh1 2_554 3_665 138.3320(10) ?
Rh1 B1 Rh1 1_565 3_665 76.053(2) ?
Rh1 B1 Rh1 2 3_665 76.053(3) ?
Rh1 B1 Rh1 1_564 3_665 138.3320(10) ?
Rh1 B1 Rh1 2_554 3_664 76.053(3) ?
Rh1 B1 Rh1 1_565 3_664 138.3320(10) ?
Rh1 B1 Rh1 2 3_664 138.332(2) ?
Rh1 B1 Rh1 1_564 3_664 76.053(3) ?
Rh1 B1 Rh1 3_665 3_664 89.314(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 Nd1 1_556 3.11066(13) ?
Nd1 Nd1 1_554 3.11066(13) ?
Nd1 Rh1 3_665 3.13881(11) ?
Nd1 Rh1 3_554 3.13881(11) ?
Nd1 Rh1 2 3.13880(11) ?
Nd1 Rh1 2_544 3.13880(11) ?
Nd1 Rh1 . 3.13880(11) ?
Nd1 Rh1 1_454 3.13880(11) ?
Nd1 Rh1 3 3.13880(11) ?
Nd1 Rh1 3_664 3.13880(11) ?
Nd1 Rh1 1_455 3.13880(11) ?
Nd1 Rh1 1_554 3.13880(11) ?
Rh1 B1 13_666 2.21287(7) ?
Rh1 B1 1_545 2.21287(6) ?
Rh1 B1 13_665 2.21287(7) ?
Rh1 B1 1_546 2.21287(7) ?
Rh1 Rh1 2_655 2.72636(12) ?
Rh1 Rh1 2_545 2.72636(12) ?
Rh1 Rh1 3_665 2.72636(12) ?
Rh1 Rh1 3_655 2.72636(12) ?
Rh1 Rh1 1_556 3.11066(13) ?
Rh1 Rh1 1_554 3.11066(13) ?

_cod_database_fobs_code 2243959
