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_2108849
_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'
_journal_page_first
;
;
_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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_cell_length_c                   15.4666(6)
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_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      3.01
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'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_collection
'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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_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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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
_exptl_crystal_density_diffrn    2.780
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_exptl_crystal_description       tabular
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         0.706
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
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_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0199P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2364
_reflns_number_total             2944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5092sup1.cif
_cod_data_source_block           123TBB_100K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108849
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.048
_shelx_estimated_absorpt_t_max   0.161
_shelx_res_checksum              67766
_shelx_hkl_checksum              61264
_cod_database_fobs_code 2108849