Redetermination of the crystal structure of yttrium chromium tetra-boride, YCrB<sub>4</sub>, from single-crystal X-ray diffraction data.
Tokuda, Makoto; Yubuta, Kunio; Shishido, Toetsu; Sugiyama, Kazumasa; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1072–1075; doi:10.1107/S2056989023008952

data_2022928
_publ_section_title
;
 Redetermination of the crystal structure of yttrium chromium
 tetra-boride, YCrB<sub>4</sub>, from single-crystal X-ray diffraction
 data.
;
_journal_coeditor_code           PK2696
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1072
_journal_page_last               1075
_journal_paper_doi               10.1107/S2056989023008952
_journal_volume                  79
_journal_year                    2023
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          'Y Cr B4'
_chemical_formula_moiety         'Y Cr B4'
_chemical_formula_sum            'B4 Cr Y'
_chemical_formula_weight         184.15
_chemical_name_systematic
;
Yttrium chromium tetraboride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_audit_creation_method           'from SHELXL-97'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9425(2)
_cell_length_b                   11.4831(4)
_cell_length_c                   3.46425(12)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      44.8740
_cell_measurement_theta_min      3.5260
_cell_volume                     236.395(14)
_computing_cell_refinement
;
<i>CrysAlisPro</i> (Rigaku OD, 2021)
;
_computing_data_collection
;
<i>CrysAlisPro</i> (Rigaku OD, 2021)
;
_computing_data_reduction
;
<i>CrysAlisPro</i> (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'hybrid pixel array'
_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, 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  0.0355
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13376
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         44.847
_diffrn_reflns_theta_min         3.549
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    28.572
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.174
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.706
_refine_ls_extinction_coef       0.0111(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0074P)^2^+0.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0280
_refine_ls_wR_factor_ref         0.0292
_reflns_number_gt                865
_reflns_number_total             1074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2696sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022928.cif.'
_cod_original_formula_sum        'Y Cr B4'
_cod_database_code               2022928
_cod_database_fobs_code          2022928
_shelx_hkl_checksum              14150
_shelx_res_checksum              8441