Synthesis, structural characterization and luminescence properties of 1-carboxymethyl-3-ethylimidazolium chloride
Prodius, Denis; Wilk-Kozubek, Magdalena; Mudring, Anja-Verena; Acta Crystallographica Section C Structural Chemistry 74 (2018) –; doi:10.1107/S2053229618005272

data_2021121
_publ_section_title
;
 Synthesis, structural characterization and luminescence properties of
 1-carboxymethyl-3-ethylimidazolium chloride
;
_journal_coeditor_code           KU3219
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229618005272
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C7 H11 N2 O2 +, Cl -'
_chemical_formula_moiety         'C7 H11 N2 O2 +, Cl -'
_chemical_formula_sum            'C7 H11 Cl N2 O2'
_chemical_formula_weight         190.63
_chemical_melting_point          446.1
_chemical_name_systematic
;
1-Carboxymethyl-3-ethylimidazolium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 112.165(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2225(16)
_cell_length_b                   9.6736(16)
_cell_length_c                   10.2678(17)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.2287
_cell_measurement_theta_min      3.0107
_cell_volume                     940.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12035
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.011
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0564P)^2^+0.1633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1557
_reflns_number_total             1844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ku3219sup1.cif
_cod_data_source_block           I
_cod_database_code               2021121
_cod_database_fobs_code          2021121
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              75455
_shelx_res_checksum              76903