Properties and interactions ‒ melting point of tribromobenzene isomers
Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621006399

data_2108850
_publ_section_title
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 Properties and interactions -- melting point of tribromobenzene isomers
;
_journal_coeditor_code           LO5092
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_journal_name_full               'Acta Crystallographica Section B'
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;
;
_journal_paper_doi               10.1107/S2052520621006399
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C6 H3 Br3'
_chemical_formula_sum            'C6 H3 Br3'
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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
_exptl_crystal_F_000             6912
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2161
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_cod_data_source_file            lo5092sup1.cif
_cod_data_source_block           124TBB_270K
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.024
_shelx_estimated_absorpt_t_max   0.410
_shelx_res_checksum              96477
_shelx_hkl_checksum              57493
_cod_database_fobs_code 2108850