“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_7232225
_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'
_chemical_formula_weight         275.05
_chemical_melting_point          413
_chemical_name_systematic
'2-oxo-3,4-dichloro-2,5-dihydrofuran-5-ylsulfonyl) ethanoic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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.
;
_cell_angle_alpha                87.647(9)
_cell_angle_beta                 86.278(9)
_cell_angle_gamma                83.882(9)
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_cell_length_b                   7.8674(10)
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_cell_measurement_temperature    150(2)
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_cell_volume                     941.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
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_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         2.453
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0332P)^2^+0.2959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2869
_reflns_number_total             3295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01982g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7232225--7232227.cif.'
_cod_database_code               7232225
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.673
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_shelx_res_checksum              47700