Physicochemical properties of imidazo-pyridine protic ionic liquids
Nazari, Shidokht; Cameron, Stanley; Johnson, Michel B.; Ghandi, Khashayar; Journal of Materials Chemistry A 1 (2013) 11570–; doi:10.1039/c3ta12022h

data_7239540
_publ_section_title
;
 Physicochemical properties of imidazo-pyridine protic ionic liquids
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11570
_journal_paper_doi               10.1039/c3ta12022h
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C33 H28 N6 S4 '
_chemical_formula_sum            'C33 H28 N6 S4'
_chemical_formula_weight         636.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.722(5)
_cell_angle_beta                 83.227(4)
_cell_angle_gamma                89.615(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3434(3)
_cell_length_b                   11.2882(4)
_cell_length_c                   13.4642(2)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.2
_cell_volume                     1544.74(8)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30194
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.54
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark-Red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     388
_refine_ls_number_reflns         2840
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    11.0602    -1.5973    9.5889
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                2840
_reflns_number_total             6726
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ta12022h.txt
_cod_data_source_block           '__ipr_bdt2'
_cod_original_cell_volume        1544.74(7)
_cod_original_formula_sum        'C33 H28 N6 S4 '
_cod_database_code               7239540