Crystal structure of a (carboxymethyl)triethylazanium bromide–2-(triethylazaniumyl)acetate (1/1) hydrogen-bonded dimer
Carlson, Faith M.; Staples, Richard J.; Biros, Shannon M.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023006850

data_2022833
_publ_section_title
;
 Crystal structure of a (carboxymethyl)triethylazanium
 bromide--2-(triethylazaniumyl)acetate (1/1) hydrogen-bonded dimer
;
_journal_coeditor_code           WM5689
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023006850
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C8 H18 N O2 +, Br -, C8 H17 N O2'
_chemical_formula_moiety         'C8 H18 N O2 +, Br -, C8 H17 N O2'
_chemical_formula_sum            'C16 H35 Br N2 O4'
_chemical_formula_weight         399.37
_chemical_name_systematic
'(Carboxymethyl)triethylazanium bromide--2-(triethylazaniumyl)acetate (1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   7.0967(3)
_cell_length_c                   22.3413(9)
_cell_measurement_reflns_used    3269
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.3860
_cell_measurement_theta_min      6.5540
_cell_volume                     1957.04(13)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2006)
;
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;
CrysAlisPro (Oxford Diffraction, 2006)
;
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;
CrystalMaker (Palmer, 2007)
;
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;
Olex2 (Dolomanov <i>et al.</i>, 2009; Bourhis <i>et al.</i>,
2015)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.956
_diffrn_reflns_theta_min         4.062
_exptl_absorpt_coefficient_mu    3.030
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0638P)^2^+1.4873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                1785
_reflns_number_total             1998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5689sup1.cif
_cod_data_source_block           I
_cod_database_code               2022833
_shelx_estimated_absorpt_t_min   0.361
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              52738
_shelx_res_checksum              73524
_cod_database_fobs_code 2022833