Task-specific ionic liquid for solubilizing metal oxides.
Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen; The journal of physical chemistry. B 110 (2006) 20978–20992; doi:10.1021/jp0642995

data_1505756
_publ_section_title
;
 Task-specific ionic liquid for solubilizing metal oxides.
;
_journal_issue                   42
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              20978
_journal_page_last               20992
_journal_paper_doi               10.1021/jp0642995
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety
'3(C2 F6 N O4 S2), 2(C5 H12 N O2), C10 H23 N2 O4'
_chemical_formula_sum            'C26 H47 F18 N7 O20 S6'
_chemical_formula_weight         1312.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.181(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2731(6)
_cell_length_b                   13.0086(10)
_cell_length_c                   24.9865(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2678.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24957
_diffrn_reflns_theta_full        71.09
_diffrn_reflns_theta_max         71.09
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.5831
_exptl_absorpt_correction_T_min  0.1999
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX - Version 1.70.01'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0064(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                2532
_reflns_number_total             4986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0642995si20060708_062606.cif
_cod_data_source_block           wg107
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1505756