#------------------------------------------------------------------------------
#$Date: 2018-01-24 08:30:12 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020958.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_2020958
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, 2H2 O'
_chemical_formula_moiety         'I, 2(H2 O), Li'
_chemical_formula_sum            'H4 I Li O2'
_chemical_formula_weight         169.87
_chemical_name_systematic
;
Lithium iodide dihydrate
;
_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   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                61.90(11)
_cell_angle_beta                 80.72(12)
_cell_angle_gamma                67.02(13)
_cell_formula_units_Z            2
_cell_length_a                   5.454(3)
_cell_length_b                   6.842(2)
_cell_length_c                   6.970(2)
_cell_measurement_reflns_used    243
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      3.77
_cell_volume                     211.1(3)
_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      200
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1051
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2530
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.315
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  0.4430
_exptl_absorpt_correction_T_min  0.1571
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_description       needle
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.123
_refine_diff_density_min         -3.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         957
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0772
_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)+(0.1479P)²+4.9695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                922
_reflns_number_total             957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3002sup1.cif
_cod_data_source_block           LiI.2H2O
_cod_original_cell_volume        211.1(7)
_cod_database_code               2020958
_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'
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 0.25309(15) 0.13252(13) 0.22338(12) 0.0267(4) Uani d 1
Li Li1 0.297(6) 0.406(6) 0.480(5) 0.040(6) Uani d 1
O O1 -0.015(2) 0.7067(18) 0.3080(17) 0.028(2) Uani d 1
O O2 0.606(2) 0.4825(19) 0.3072(18) 0.028(2) Uani d 1
H H1A -0.02(3) 0.71(3) 0.188(12) 0.02(4) Uiso d 1
H H1B 0.06(4) 0.80(3) 0.29(3) 0.06(8) Uiso d 1
H H2A 0.57(10) 0.61(2) 0.19(3) 0.2(3) Uiso d 1
H H2B 0.71(2) 0.38(2) 0.27(3) 0.03(5) 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
O2 Li1 O1 . . 101.1(15)
O2 Li1 O1 . 2_566 172(2)
O1 Li1 O1 . 2_566 86.0(12)
O2 Li1 O2 . 2_666 85.2(11)
O1 Li1 O2 . 2_666 98.9(13)
O1 Li1 O2 2_566 2_666 91.0(11)
O2 Li1 Li1 . 2_566 144(2)
O1 Li1 Li1 . 2_566 43.3(10)
O1 Li1 Li1 2_566 2_566 42.7(8)
O2 Li1 Li1 2_666 2_566 96.7(13)
O2 Li1 Li1 . 2_666 44.8(8)
O1 Li1 Li1 . 2_666 103.6(17)
O1 Li1 Li1 2_566 2_666 131.1(16)
O2 Li1 Li1 2_666 2_666 40.4(7)
Li1 Li1 Li1 2_566 2_666 128(2)
O2 Li1 I1 . . 93.0(10)
O1 Li1 I1 . . 93.5(10)
O1 Li1 I1 2_566 . 89.3(9)
O2 Li1 I1 2_666 . 167.6(16)
Li1 Li1 I1 2_566 . 91.9(11)
Li1 Li1 I1 2_666 . 136.4(14)
Li1 O1 Li1 . 2_566 94.0(12)
Li1 O2 Li1 . 2_666 94.8(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
I1 Li1 . 3.22(3)
Li1 O2 . 2.00(3)
Li1 O1 . 2.04(4)
Li1 O1 2_566 2.07(3)
Li1 O2 2_666 2.17(3)
Li1 Li1 2_566 3.00(6)
Li1 Li1 2_666 3.07(5)
