2-Mercaptoimidazolium halides: structural diversity, stability and spontaneous racemisation
Braun, Doris Elfriede; Lampl, Martin; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Hummel, Michael; Griesser, Ulrich J.; CrystEngComm  (2020) –; doi:10.1039/D0CE00774A

data_7241092
_publ_section_title
;
 2-Mercaptoimidazolium halides: structural diversity, stability and
 spontaneous racemisation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00774A
_journal_year                    2020
_chemical_absolute_configuration R
_chemical_formula_moiety         'C7 H11 N2 O S, Cl'
_chemical_formula_sum            'C7 H11 Cl N2 O S'
_chemical_formula_weight         206.70
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-06-14T14:10:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-05-27 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.281(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1960(8)
_cell_length_b                   8.4197(5)
_cell_length_c                   6.6408(3)
_cell_measurement_reflns_used    3381
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6400
_cell_measurement_theta_min      4.0120
_cell_measurement_wavelength     0.71073
_cell_volume                     957.41(8)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_orient_matrix_UB_11      0.0179153000
_diffrn_orient_matrix_UB_12      0.0264125000
_diffrn_orient_matrix_UB_13      0.0944988000
_diffrn_orient_matrix_UB_21      0.0078196000
_diffrn_orient_matrix_UB_22      0.0745932000
_diffrn_orient_matrix_UB_23      -0.0435170000
_diffrn_orient_matrix_UB_31      -0.0365201000
_diffrn_orient_matrix_UB_32      0.0289365000
_diffrn_orient_matrix_UB_33      0.0260158000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2255
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.704
_diffrn_reflns_theta_min         3.081
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.34(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                2048
_reflns_number_total             2255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00774a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7241092