Molecular Structure and Magnetic Properties of 1-Ethyl-2-(1-oxy-3-oxo-4,4,5,5-tetramethylimidazolin-2-yl)- 3-methylimidazolium Arylcarboxylates and Other Salts
Hiroyuki Hayashi; Satoru Karasawa; Noboru Koga; Journal of Organic Chemistry 73 (2008) 8683–8693; doi:10.1021/jo801657a

data_4023850
_publ_contact_author_address
;
Graduate School of Pharmaceutical Sciences
Kyushu University
Fukuoka 812-8582
JAPAN
;
_publ_contact_author_email       koga@fc.phar.kyushu-u.ac.jp
_publ_contact_author_fax         +81-92-642-6590
_publ_contact_author_name        'Noboru Koga'
_publ_contact_author_phone       +81-92-642-6593
_publ_section_title
;
 Molecular Structure and Magnetic Properties of
 1-Ethyl-2-(1-oxy-3-oxo-4,4,5,5-tetramethylimidazolin-2-yl)-
 3-methylimidazolium Arylcarboxylates and Other Salts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8683
_journal_page_last               8693
_journal_paper_doi               10.1021/jo801657a
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C15 H22 F6 N5 O6 S2 '
_chemical_formula_sum            'C15 H22 F6 N5 O6 S2'
_chemical_formula_weight         546.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-02-09
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                67.590(9)
_cell_angle_beta                 80.391(7)
_cell_angle_gamma                85.956(9)
_cell_formula_units_Z            2
_cell_length_a                   10.041(3)
_cell_length_b                   10.534(4)
_cell_length_c                   12.180(4)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1174.3(7)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11369
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             562.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5263
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                4435
_reflns_number_total             5263
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo801657a_si_006.cif
_cod_data_source_block           '_mm1'
_cod_original_formula_sum        'C15 H22 F6 N5 O6 S2 '
_cod_database_code               4023850