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_7232972
_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 D F4 O4, C3 H3 D2 N2'
_chemical_formula_sum            'C11 H3 D3 F4 N2 O4'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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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_cell_volume                     1186.05(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_theta_max         29.507
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_exptl_absorpt_coefficient_mu    0.170
_exptl_crystal_colour            colorless
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_exptl_crystal_description       BLOCK
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_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.559
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2011
_reflns_number_total             3309
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7232953--7232976.cif.'
_cod_database_code               7232972
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