Computational and analytical approaches for investigating hydrates: the neat and hydrated solid-state forms of 3-(3-methylimidazolium-1-yl)propanoate
Braun, Doris E.; Lampl, Martin; Wurst, Klaus; Kahlenberg, Volker; Griesser, Ulrich J.; Schottenberger, Herwig; CrystEngComm 20 (2018) 7826–; doi:10.1039/C8CE01565A

data_7231741
_publ_section_title
;
 Computational and analytical approaches for investigating hydrates: the
 neat and hydrated solid-state forms of
 3-(3-methylimidazolium-1-yl)propanoate
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              7826
_journal_paper_doi               10.1039/C8CE01565A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C7 H11 N2 O2, Cl'
_chemical_formula_sum            'C7 H11 Cl N2 O2'
_chemical_formula_weight         190.63
_chemical_name_systematic
;
1 (2 carboxyethyl)-3-methylimidazolium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-12 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.1911(9)
_cell_length_b                   7.9146(3)
_cell_length_c                   22.5627(11)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      50.7
_cell_measurement_theta_min      2.65
_cell_volume                     3602.8(3)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52787
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
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_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    0.386
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_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker (SADABS-2014/5)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+3.2175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3106
_reflns_number_total             3347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01565a2.cif
_cod_data_source_block           sc101
_cod_depositor_comments
'Adding full bibliography for 7231738--7231741.cif.'
_cod_database_code               7231741
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              6558