Structural and computational analysis of H-bond mediated anion⋯anion interactions in new salts of fumaric and maleic acids
Jemai, Mahdi; Barceló-Oliver, Miquel; Marouani, Houda; Roisnel, Thierry; Frontera, Antonio; Prohens, Rafel; CrystEngComm 27 (2025) 4686–4698; doi:10.1039/D5CE00380F

data_7250461
_publ_section_title
;
 Structural and computational analysis of H-bond mediated
 anion&#x22EF;anion interactions in new salts of fumaric and maleic acids
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4686
_journal_page_last               4698
_journal_paper_doi               10.1039/D5CE00380F
_journal_volume                  27
_journal_year                    2025
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C7 H14 N O2, 0.5(C4 H2 O4)'
_chemical_formula_sum            'C9 H15 N O4'
_chemical_formula_weight         201.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                99.262(3)
_cell_angle_beta                 99.099(3)
_cell_angle_gamma                102.841(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6190(5)
_cell_length_b                   8.2905(7)
_cell_length_c                   11.0972(9)
_cell_measurement_reflns_used    3809
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5811
_cell_measurement_theta_min      2.8704
_cell_measurement_wavelength     0.710730
_cell_volume                     487.25(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.1056910
_diffrn_orient_matrix_UB_12      -0.0121704
_diffrn_orient_matrix_UB_13      -0.0637565
_diffrn_orient_matrix_UB_21      -0.1210343
_diffrn_orient_matrix_UB_22      0.0342858
_diffrn_orient_matrix_UB_23      -0.0607192
_diffrn_orient_matrix_UB_31      0.0943820
_diffrn_orient_matrix_UB_32      0.1210121
_diffrn_orient_matrix_UB_33      0.0306185
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         2.574
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.1450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                1975
_reflns_number_total             2218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00380f2.cif
_cod_data_source_block           HM2303_Mahdi2
_cod_depositor_comments
'Adding full bibliography for 7250461--7250466.cif.'
_cod_database_code               7250461
_shelx_res_checksum              77888