Crystal structure of bis-[octa-kis-(di-methyl sulfoxide-κ<i>O</i>)-ytterbium(III)] penta-bromido-plumbate(II) tribromide di-methyl sulfoxide monosolvate: a ytterbium-doped lead halide perovskite precursor.
Kinoshita, Takumi; Fukumoto, Kanna; Segawa, Hiroshi; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 402–405; doi:10.1107/S2056989023002852

data_2022723
_publ_section_title
;
 Crystal structure of bis-[octa-kis-(di-methyl
 sulfoxide-&#x3ba;<i>O</i>)-ytterbium(III)] penta-bromido-plumbate(II)
 tribromide di-methyl sulfoxide monosolvate: a ytterbium-doped lead halide
 perovskite precursor.
;
_journal_coeditor_code           TX2065
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              402
_journal_page_last               405
_journal_paper_doi               10.1107/S2056989023002852
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac
'[Yb (C2 H6 O S)8] [Pb Br5]0.5 Br1.5,  0.5C2 H6 O S'
_chemical_formula_moiety
'C16 H48 O8 S8 Yb 3+, 0.5(Br5 Pb 3-), 1.5(Br -), 0.5(C2 H6 O S)'
_chemical_formula_sum            'C17 H51 Br4 O8.5 Pb0.5 S8.5 Yb'
_chemical_formula_weight         1260.36
_chemical_name_systematic
;
Bis[octakis(dimethyl sulfoxide-\k<i>O</i>)ytterbium(III)]
pentabromidoplumbate(II) tribromide dimethyl sulfoxide monosolvate
;
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-P 4a 2ac'
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_cell_measurement_temperature    93.15
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;
CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)
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CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)
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CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015)
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<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1081
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;
(CrysAlisPro; Rigaku OD, 2019)
;
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_exptl_crystal_size_min          0.041
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_refine_diff_density_min         -1.779
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1520P)^2^+25.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2253
_reflns_number_gt                3579
_reflns_number_total             4274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2065sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022723.cif.'
_cod_original_cell_volume        8422.9(3)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C17 H51 Br4 O8.50 Pb0.50 S8.50 Yb'
_cod_database_code               2022723
_cod_database_fobs_code          2022723
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