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_4336740
_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         'C30 H22 Cl2 Li2 N6 O8'
_chemical_formula_sum            'C30 H22 Cl2 Li2 N6 O8'
_chemical_formula_weight         679.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_length_c                   10.5904(9)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    173.00(10)
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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)
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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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_computing_structure_solution    'J. Appl. Cryst. (2007). 40, 609-613'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
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  1 omega    3.00  107.00   1.0000    7.9700
omega____ theta____ kappa____ phi______ frames
    -       21.8076   57.0000   60.0000 104

  2 omega   -5.00   99.00   1.0000    7.9700
omega____ theta____ kappa____ phi______ frames
    -       21.8076   57.0000 -180.0000 104

  3 omega  -21.00   83.00   1.0000    7.9700
omega____ theta____ kappa____ phi______ frames
    -       21.8076   77.0000  -60.0000 104
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_22      -0.0366910000
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_diffrn_orient_matrix_UB_31      0.0793444000
_diffrn_orient_matrix_UB_32      0.0028030000
_diffrn_orient_matrix_UB_33      -0.0080407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0488
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.956
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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    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_recrystallization_method 'crystallized from [emim]ClO4'
_exptl_crystal_size_max          0.3412
_exptl_crystal_size_mid          0.2438
_exptl_crystal_size_min          0.0664
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0557
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_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^)+(0.0424P)^2^+0.2806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
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_reflns_number_gt                2084
_reflns_number_total             2600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020724_si_001.cif
_cod_data_source_block           ac_ms01
_cod_original_cell_volume        738.47(12)
_cod_database_code               4336740
_chemical_oxdiff_formula         'C30 H22 Cl Li N6 O4'
_reflns_odcompleteness_completeness 99.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.01