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_7232957
_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, C9 H22 N'
_chemical_formula_sum            'C17 H23 F4 N O4'
_chemical_formula_weight         381.36
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_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
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_audit_update_record
;
2019-06-13 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                69.875(13)
_cell_angle_beta                 74.399(7)
_cell_angle_gamma                79.718(9)
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_cell_measurement_theta_max      2.235
_cell_measurement_theta_min      2.235
_cell_volume                     940.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         29.478
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    0.120
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_exptl_absorpt_correction_T_min  0.986
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_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             400
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_exptl_crystal_size_mid          0.110
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0571
_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^)+(0.0566P)^2^+0.1560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2593
_reflns_number_total             5240
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2-H
_cod_depositor_comments
'Adding full bibliography for 7232953--7232976.cif.'
_cod_database_code               7232957
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              9002