Geometric H/D isotope effect in a series of organic salts involving short O‒H⋯O hydrogen bonds between carboxyl and carboxylate groups
Jin, Tong; Zhang, Wen; CrystEngComm 21 (2019) 4238–; doi:10.1039/C9CE00734B

data_7232953
_publ_section_title
;
 Geometric H/D isotope effect in a series of organic salts involving short
 O--H&#x22EF;O hydrogen bonds between carboxyl and carboxylate groups
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4238
_journal_paper_doi               10.1039/C9CE00734B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C8 H F4 O4, C5 H14 N'
_chemical_formula_sum            'C13 H15 F4 N O4'
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_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
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_audit_update_record
;
2019-06-13 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         29.476
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_exptl_absorpt_coefficient_mu    0.142
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_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       BLOCK
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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^)+(0.0898P)^2^+0.2905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
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_reflns_number_gt                2441
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7232953--7232976.cif.'
_cod_original_cell_volume        725.75(13)
_cod_database_code               7232953
_shelx_shelxl_version_number     2014/7
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