Effect of disordered imidazole substructure on proton dynamics in imidazolium malonic acid salt
Ławniczak, Paweł; Pogorzelec-Glaser, Katarzyna; Pietraszko, Adam; Hilczer, Bożena; Acta Crystallographica Section B 77 (2021) 31–40; doi:10.1107/S2052520620014365

data_2108742
_publ_section_title
;
 Effect of disordered imidazole substructure on proton dynamics in
 imidazolium malonic acid salt
;
_journal_coeditor_code           LO5078
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              31
_journal_page_last               40
_journal_paper_doi               10.1107/S2052520620014365
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C6 H5 O8, 3(C3 H5 N2)'
_chemical_formula_sum            'C7.5 H10 N3 O4'
_chemical_formula_weight         206.18
_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   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                117.560(12)
_cell_angle_beta                 102.07(2)
_cell_angle_gamma                89.390(15)
_cell_formula_units_Z            2
_cell_length_a                   6.9050(13)
_cell_length_b                   8.3940(13)
_cell_length_c                   9.3390(6)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    14(2)
_cell_measurement_theta_max      56.0
_cell_measurement_theta_min      4
_cell_volume                     466.94(14)
_computing_cell_refinement       'CrysAlis v171.33.42'
_computing_data_collection       'CrysAlis v171.33.42'
_computing_data_reduction        'CrysAlis v171.33.42'
_computing_molecular_graphics    'Diamond 3.2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      14(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3204
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.777
_diffrn_reflns_theta_min         3.032
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.231
_exptl_absorpt_correction_T_min  0.9210
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis v171.33.42'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unshaped
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.6000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1826
_reflns_number_total             2245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lo5078sup1.cif
_cod_data_source_block           im14
_cod_depositor_comments
'Adding full bibliography for 2108742--2108745.cif.'
_cod_original_cell_volume        466.94(13)
_cod_original_formula_sum        'C7.50 H10 N3 O4'
_cod_database_code               2108742
_cod_database_fobs_code          2108742
_shelxl_version_number           2013-2
_shelx_res_checksum              84975
_shelx_hkl_checksum              49876