About the polymorphism of [Li(C~4~H~8~O)~3~]I: crystal structures of trigonal and tetragonal polymorphs
Gärtner, Stefanie; Gärtner, Tobias; Gschwind, Ruth-Maria; Korber, Nikolaus; Acta Crystallographica Section E 70 (2014) 555–558; doi:10.1107/S160053681402529X

data_2240231
_publ_section_title
;
 About the polymorphism of [Li(C~4~H~8~O)~3~]I: crystal structures of
 trigonal and tetragonal polymorphs
;
_journal_coeditor_code           WM5091
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              555
_journal_page_last               558
_journal_paper_doi               10.1107/S160053681402529X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Li (C4 H8 O)3] I'
_chemical_formula_moiety         'C12 H24 Li1 O3 +, I -'
_chemical_formula_sum            'C12 H24 I Li O3'
_chemical_formula_weight         350.15
_chemical_name_systematic
;
Iodidotris(tetrahydrofuran-\k<i>O</i>)lithium
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
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_cell_length_b                   10.2530(14)
_cell_length_c                   8.4250(17)
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      27.5
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
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X-AREA (Stoe & Cie, 2002)
;
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X-AREA (Stoe & Cie, 2002)
;
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DIAMOND (Brandenburg, 2012)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2014 (Sheldrick, 2008)
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SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0476
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_diffrn_reflns_theta_max         27.609
_diffrn_reflns_theta_min         2.417
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
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_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0672
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_reflns_number_total             1185
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5091sup1.cif
_cod_data_source_block           LiI_3THF_trigonal
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_cod_database_code               2240231
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