Coordination of Terpyridine to Li+ in Two Different Ionic Liquids
Klaus Pokorny; Matthias Schmeisser; Frank Hampel; Achim Zahl; Ralph Puchta; Rudi van Eldik; Inorganic Chemistry 52 (2013) 13167–13178; doi:10.1021/ic4020724

data_4336741
_publ_contact_author_name
;
;
_publ_section_title
;
 Coordination of Terpyridine to Li+ in Two Different Ionic Liquids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13167
_journal_page_last               13178
_journal_paper_doi               10.1021/ic4020724
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C17 H11 F6 Li N4 O4 S2'
_chemical_formula_sum            'C17 H11 F6 Li N4 O4 S2'
_chemical_formula_weight         520.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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  Olex2 1.2
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_cell_length_b                   17.2371(4)
_cell_length_c                   13.0780(3)
_cell_measurement_reflns_used    3186
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      26.3153
_cell_measurement_theta_min      3.1121
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_structure_refinement
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SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
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  1 omega  -20.00   32.00   1.0000   10.1400
omega____ theta____ kappa____ phi______ frames
    -      -20.0889  -99.0000  -60.0000 52

  2 omega -123.00  -72.00   1.0000   10.1400
omega____ theta____ kappa____ phi______ frames
    -      -20.0889 -178.0000   60.0000 51

  3 omega  -51.00   48.00   1.0000   10.1400
omega____ theta____ kappa____ phi______ frames
    -       21.8076  -38.0000    0.0000 99
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_12      -0.0014507000
_diffrn_orient_matrix_UB_13      -0.0546587000
_diffrn_orient_matrix_UB_21      0.0365638000
_diffrn_orient_matrix_UB_22      -0.0353058000
_diffrn_orient_matrix_UB_23      -0.0023591000
_diffrn_orient_matrix_UB_31      -0.0593976000
_diffrn_orient_matrix_UB_32      -0.0211092000
_diffrn_orient_matrix_UB_33      0.0077381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.983
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_recrystallization_method 'crystallized from [emim][NTF2]'
_exptl_crystal_size_max          0.2931
_exptl_crystal_size_mid          0.2111
_exptl_crystal_size_min          0.1804
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.8563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                3546
_reflns_number_total             4388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020724_si_002.cif
_cod_data_source_block           ac_ms02
_cod_original_cell_volume        2164.11(9)
_cod_database_code               4336741
_chemical_oxdiff_formula         'C32 H22 F6 Li N7 O4 S2'
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32