Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study
Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622010149

data_2109090
_publ_section_title
;
 Evolution of intermolecular contacts with temperature and pressure in
 bromoethane and iodoethane -- a comparative study
;
_journal_coeditor_code           AW5073
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622010149
_journal_volume                  78
_journal_year                    2022
_chemical_formula_moiety         'C2 H5 I'
_chemical_formula_sum            'C2 H5 I'
_chemical_formula_weight         155.96
_chemical_name_systematic        iodoethane
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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'CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)'
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_diffrn_ambient_environment      'diamond-anvil cell'
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_diffrn_measured_fraction_theta_full 0.415
_diffrn_measured_fraction_theta_max 0.387
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_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.415
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1394
_diffrn_reflns_point_group_measured_fraction_full 0.415
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.560
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;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.368
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_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^)+(0.0354P)^2^+1.1239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                263
_reflns_number_total             270
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           MIE_3.62GPa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2109090
_publcif_datablock.id            {abfb8866-6b9f-41d4-867a-0238d3de1b7d}
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_shelx_estimated_absorpt_t_min   0.129
_shelx_estimated_absorpt_t_max   0.354
_exptl_absorpt_special_details
;
Data were collected at room temperature (295(2) K) and pressure of 3.62(2) GPa
(3620000 kPa).
;
_shelx_res_checksum              21317
_shelx_hkl_checksum              93945
_publcif_info_exptl_table_max_cols 5
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
'<span class="funder"><span class="fundref-name" data-id="">National Science Centre, Poland</span><span class="fundref-subname" data-id=""></span> (<span class="fundref-grant-group"><span class="fundref-grant-type">grant</span> No. <span class="fundref-grant-id">2020/37/B/ST4/00982</span></span>).</span>'
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