#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/02/2240231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2240231
loop_
_publ_author_name
'Gärtner, Stefanie'
'Gärtner, Tobias'
'Gschwind, Ruth-Maria'
'Korber, Nikolaus'
_publ_section_title
;
 About the polymorphism of [Li(C₄H₈O)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-κO)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
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.2530(14)
_cell_length_b                   10.2530(14)
_cell_length_c                   8.4250(17)
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     767.0(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123.0(10)
_diffrn_measured_fraction_theta_full 0.999
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4938
_diffrn_reflns_theta_full        26.000
_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
;
(X-RED and X-SHAPE; Stoe & Cie, 2002)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_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/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                994
_reflns_number_total             1185
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm5091sup1.cif
_cod_data_source_block           LiI_3THF_trigonal
_cod_original_cell_volume        767.0(3)
_cod_database_code               2240231
_cod_database_fobs_code          2240231
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2.014
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
I I1 0.3333 0.6667 1.27890(4) 0.02804(13) Uani d 1
O O1 0.5317(2) 0.7555(2) 0.8601(2) 0.0248(4) Uani d 1
C C1 0.5755(4) 0.8318(4) 0.7087(4) 0.0262(6) Uani d 1
H H1A 0.6229 0.9399 0.7229 0.031 Uiso calc 1
H H1B 0.4884 0.7986 0.6403 0.031 Uiso calc 1
C C4 0.6296(4) 0.6955(4) 0.8981(4) 0.0293(7) Uani d 1
H H4A 0.5770 0.5871 0.8839 0.035 Uiso calc 1
H H4B 0.6641 0.7185 1.0071 0.035 Uiso calc 1
C C2 0.6852(5) 0.7903(5) 0.6383(4) 0.0401(9) Uani d 1
H H2A 0.7577 0.8697 0.5701 0.048 Uiso calc 1
H H2B 0.6333 0.6974 0.5780 0.048 Uiso calc 1
C C3 0.7608(4) 0.7712(4) 0.7843(5) 0.0382(8) Uani d 1
H H3A 0.8042 0.7080 0.7624 0.046 Uiso calc 1
H H3B 0.8385 0.8676 0.8249 0.046 Uiso calc 1
Li Li1 0.3333 0.6667 0.9532(9) 0.0237(18) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 O1 C4 . . 109.3(2)
C1 O1 Li1 . . 125.6(3)
C4 O1 Li1 . . 119.9(2)
O1 C1 H1A . . 110.6
O1 C1 H1B . . 110.6
O1 C1 C2 . . 105.5(2)
H1A C1 H1B . . 108.8
C2 C1 H1A . . 110.6
C2 C1 H1B . . 110.6
O1 C4 H4A . . 110.6
O1 C4 H4B . . 110.6
O1 C4 C3 . . 105.6(3)
H4A C4 H4B . . 108.8
C3 C4 H4A . . 110.6
C3 C4 H4B . . 110.6
C1 C2 H2A . . 111.2
C1 C2 H2B . . 111.2
C1 C2 C3 . . 102.6(3)
H2A C2 H2B . . 109.2
C3 C2 H2A . . 111.2
C3 C2 H2B . . 111.2
C4 C3 C2 . . 101.5(3)
C4 C3 H3A . . 111.5
C4 C3 H3B . . 111.5
C2 C3 H3A . . 111.5
C2 C3 H3B . . 111.5
H3A C3 H3B . . 109.3
O1 Li1 I1 2_665 . 114.0(2)
O1 Li1 I1 3_565 . 114.0(2)
O1 Li1 I1 . . 114.0(2)
O1 Li1 O1 . 3_565 104.6(3)
O1 Li1 O1 2_665 3_565 104.6(3)
O1 Li1 O1 2_665 . 104.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 Li1 . 2.744(8)
O1 C1 . 1.445(3)
O1 C4 . 1.451(4)
O1 Li1 . 1.931(4)
C1 H1A . 0.9700
C1 H1B . 0.9700
C1 C2 . 1.509(5)
C4 H4A . 0.9700
C4 H4B . 0.9700
C4 C3 . 1.512(5)
C2 H2A . 0.9700
C2 H2B . 0.9700
C2 C3 . 1.518(6)
C3 H3A . 0.9700
C3 H3B . 0.9700
Li1 O1 2_665 1.931(4)
Li1 O1 3_565 1.931(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 C1 C2 C3 -31.3(4)
O1 C4 C3 C2 -32.8(4)
C1 O1 C4 C3 14.0(4)
C1 C2 C3 C4 38.8(4)
C4 O1 C1 C2 11.0(4)
Li1 O1 C1 C2 -143.4(3)
Li1 O1 C4 C3 170.1(3)
