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_4023851
_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         'C34 H56 N8 O12 '
_chemical_formula_sum            'C34 H56 N8 O12'
_chemical_formula_weight         768.86
_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             2007-12-13
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                69.5550(19)
_cell_angle_beta                 75.3050(18)
_cell_angle_gamma                77.6580(16)
_cell_formula_units_Z            1
_cell_length_a                   8.3259(5)
_cell_length_b                   10.4511(7)
_cell_length_c                   12.6849(9)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    133.1
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.1
_cell_volume                     990.83(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 0.952
_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       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7071
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             412.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4306
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1331P)^2^+0.3165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                2767
_reflns_number_total             4306
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo801657a_si_007.cif
_cod_data_source_block           '_1104tere'
_cod_original_formula_sum        'C34 H56 N8 O12 '
_cod_database_code               4023851