Synthesis and Characterization of Imidazolium Poly(azolyl)borate Ionic Liquids and Their Potential Application in SO2 Absorption
Zhang, Yun; Lu, Dongmei; Zhang, Junjie; Wu, Chao; RSC Adv.  (2016) –; doi:10.1039/C6RA10356A

data_7225831
_publ_section_title
;
 Synthesis and Characterization of Imidazolium Poly(azolyl)borate Ionic
 Liquids and Their Potential Application in SO2 Absorption
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA10356A
_journal_year                    2016
_chemical_formula_sum            'C14 H19 B N8'
_chemical_formula_weight         310.18
_chemical_melting_point          383.9
_chemical_name_systematic
'1,3-dimethylimidazolium hydrotris(pyrazolyl)borate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-21 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                78.447(2)
_cell_angle_beta                 74.927(2)
_cell_angle_gamma                60.694(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7240(14)
_cell_length_b                   8.8303(15)
_cell_length_c                   12.503(2)
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.66
_cell_volume                     808.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0092
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13497
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                3309
_reflns_number_total             3734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra10356a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        807.9(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7225831