“Lp⋯synthon” interaction as a reason for the strong amplification of synthon-forming hydrogen bonds
Lodochnikova, Olga A.; Latypova, Liliya Z.; Madzhidov, Timur I.; Chmutova, Galina A.; Voronina, Julia K.; Gubaidullin, Aidar T.; Kurbangalieva, Almira R.; CrystEngComm 21 (2019) 1499–; doi:10.1039/C8CE01982G

data_7232226
_publ_section_title
;
 &#x201C;Lp&#x22EF;synthon&#x201D; interaction as a reason for the strong
 amplification of synthon-forming hydrogen bonds
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1499
_journal_paper_doi               10.1039/C8CE01982G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C6 H4 Cl2 O6 S'
_chemical_formula_sum            'C6 H4 Cl2 O6 S'
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_chemical_melting_point          417
_chemical_name_systematic
'2-oxo-3,4-dichloro-2,5-dihydrofuran-5-ylsulfonyl) ethanoic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-02 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_unetI/netI     0.0126
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.622
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.5584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2254
_reflns_number_total             2364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01982g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7232225--7232227.cif.'
_cod_database_code               7232226
_shelx_shelxl_version_number     2017/1
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_shelx_res_checksum              84373