#------------------------------------------------------------------------------
#$Date: 2018-01-24 08:30:12 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020961.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_2020961
loop_
_publ_author_name
'Sohr, Julia'
'Schmidt, Horst'
'Voigt, Wolfgang'
_publ_section_title
;
 Higher hydrates of lithium chloride, lithium bromide and lithium iodide
;
_journal_coeditor_code           QF3002
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618001183
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Li I, 3H2 O'
_chemical_formula_moiety         'I, 3(H2 O), Li'
_chemical_formula_sum            'H6 I Li O3'
_chemical_formula_weight         187.89
_chemical_name_systematic
;
Lithium iodide trihydrate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.4610(18)
_cell_length_b                   7.4610(18)
_cell_length_c                   5.459(3)
_cell_measurement_reflns_used    369
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      4.83
_cell_volume                     263.17(17)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2015)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2706
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.153
_exptl_absorpt_coefficient_mu    5.96
_exptl_absorpt_correction_T_max  0.4761
_exptl_absorpt_correction_T_min  0.3829
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0236P)²+0.2177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                131
_reflns_number_total             137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3002sup1.cif
_cod_data_source_block           LiI.3H2O
_cod_original_cell_volume        263.17(18)
_cod_database_code               2020961
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -x+y, -z'
'-y, x-y, z'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x+y, -x, z'
'-x, -y, -z'
'x, y, -z-1/2'
'y, x, z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
'x, x-y, z'
'y, -x+y, -z'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'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 0.666667 0.333333 0.250000 0.0423(2) Uani d 1
Li Li1 0.000000 0.000000 0.000000 0.037(2) Uani d 1
O O1 0.1238(3) 0.2477(5) 0.250000 0.0476(8) Uani d 1
H H1 0.088(9) 0.332(7) 0.250000 0.09(2) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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'
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
O1 Li1 O1 . 13 180.0
O1 Li1 O1 . 19 97.56(9)
O1 Li1 O1 13 19 82.44(9)
O1 Li1 O1 . 7 82.44(9)
O1 Li1 O1 13 7 97.56(9)
O1 Li1 O1 19 7 180.00(16)
O1 Li1 O1 . 15 97.56(9)
O1 Li1 O1 13 15 82.44(9)
O1 Li1 O1 19 15 82.44(9)
O1 Li1 O1 7 15 97.56(9)
O1 Li1 O1 . 3 82.44(9)
O1 Li1 O1 13 3 97.56(9)
O1 Li1 O1 19 3 97.56(9)
O1 Li1 O1 7 3 82.44(9)
O1 Li1 O1 15 3 180.0(3)
O1 Li1 Li1 . 2 49.54(6)
O1 Li1 Li1 13 2 130.46(6)
O1 Li1 Li1 19 2 130.46(6)
O1 Li1 Li1 7 2 49.54(6)
O1 Li1 Li1 15 2 130.46(6)
O1 Li1 Li1 3 2 49.54(6)
O1 Li1 Li1 . 2_554 130.46(6)
O1 Li1 Li1 13 2_554 49.54(6)
O1 Li1 Li1 19 2_554 49.54(6)
O1 Li1 Li1 7 2_554 130.46(6)
O1 Li1 Li1 15 2_554 49.54(6)
O1 Li1 Li1 3 2_554 130.46(6)
Li1 Li1 Li1 2 2_554 180.0
Li1 O1 Li1 . 2 80.92(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Li1 O1 . 2.103(3)
Li1 O1 13 2.103(3)
Li1 O1 19 2.103(3)
Li1 O1 7 2.103(3)
Li1 O1 15 2.103(3)
Li1 O1 3 2.103(3)
Li1 Li1 2 2.7295(13)
Li1 Li1 2_554 2.7295(13)
