#------------------------------------------------------------------------------
#$Date: 2018-01-24 08:30:12 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020957.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_2020957
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 Br, 2H2 O'
_chemical_formula_moiety         'Br, 2(H2 O), Li'
_chemical_formula_sum            'Br H4 Li O2'
_chemical_formula_weight         122.88
_chemical_name_systematic
;
Lithium bromide 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-2014/7
_cell_angle_alpha                63.694(10)
_cell_angle_beta                 82.044(7)
_cell_angle_gamma                65.567(5)
_cell_formula_units_Z            2
_cell_length_a                   5.3001(11)
_cell_length_b                   6.3970(19)
_cell_length_c                   6.4060(15)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      5
_cell_volume                     177.00(8)
_computing_cell_refinement
;
APEX2 (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
APEX2 (Bruker, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'Bruker X8 Kappa APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1251
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.355
_diffrn_reflns_theta_min         3.553
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.378
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.2105
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_description       needle
_exptl_crystal_F_000             116
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.228
_refine_diff_density_min         -1.111
_refine_ls_extinction_coef       0.245(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         810
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0364
_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)+3.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                762
_reflns_number_total             810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3002sup1.cif
_cod_data_source_block           LiBr.2H2O
_cod_database_code               2020957
_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
Br Br1 0.25544(11) 0.12204(10) 0.23322(10) 0.0076(3) Uani d 1
Li Li1 0.309(2) 0.378(2) 0.483(2) 0.014(2) Uani d 1
O O1 -0.0142(9) 0.7182(8) 0.2951(8) 0.0089(8) Uani d 1
O O2 0.6131(9) 0.4807(9) 0.2914(8) 0.0105(9) Uani d 1
H H1B -0.02(2) 0.840(11) 0.312(14) 0.03(3) Uiso d 1
H H2A 0.779(7) 0.388(15) 0.300(15) 0.03(3) Uiso d 1
H H2B 0.588(19) 0.601(14) 0.162(10) 0.05(3) Uiso d 1
H H1A -0.03(3) 0.770(16) 0.153(5) 0.04(3) 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'
H H 0.0000 0.0000 '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'
Br Br -0.2901 2.4595 '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
Li1 Br1 Li1 . 2_656 95.7(3)
O2 Li1 O1 . 2_566 173.3(7)
O2 Li1 O1 . . 95.2(5)
O1 Li1 O1 2_566 . 86.2(5)
O2 Li1 O2 . 2_666 84.9(5)
O1 Li1 O2 2_566 2_666 88.5(5)
O1 Li1 O2 . 2_666 93.0(5)
O2 Li1 Br1 . . 96.3(4)
O1 Li1 Br1 2_566 . 90.1(4)
O1 Li1 Br1 . . 94.9(4)
O2 Li1 Br1 2_666 . 171.8(5)
O2 Li1 Br1 . 2_656 88.4(4)
O1 Li1 Br1 2_566 2_656 90.2(4)
O1 Li1 Br1 . 2_656 176.4(6)
O2 Li1 Br1 2_666 2_656 87.7(4)
Br1 Li1 Br1 . 2_656 84.3(3)
O2 Li1 Li1 . 2_566 137.8(7)
O1 Li1 Li1 2_566 2_566 43.2(3)
O1 Li1 Li1 . 2_566 43.0(3)
O2 Li1 Li1 2_666 2_566 91.0(5)
Br1 Li1 Li1 . 2_566 93.4(5)
Br1 Li1 Li1 2_656 2_566 133.4(6)
O2 Li1 Li1 . 2_666 44.2(3)
O1 Li1 Li1 2_566 2_666 129.2(7)
O1 Li1 Li1 . 2_666 95.5(6)
O2 Li1 Li1 2_666 2_666 40.8(3)
Br1 Li1 Li1 . 2_666 139.8(6)
Br1 Li1 Li1 2_656 2_666 87.4(5)
Li1 Li1 Li1 2_566 2_666 119.9(7)
Li1 O1 Li1 2_566 . 93.8(5)
Li1 O2 Li1 . 2_666 95.1(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 Li1 . 2.851(12)
Br1 Li1 2_656 2.960(11)
Li1 O2 . 2.037(12)
Li1 O1 2_566 2.061(12)
Li1 O1 . 2.070(12)
Li1 O2 2_666 2.174(13)
Li1 Li1 2_566 3.02(2)
Li1 Li1 2_666 3.11(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A Br1 2_565 0.82(2) 2.57(5) 3.345(5) 157(10)
O2 H2B Br1 2_665 0.82(2) 2.63(5) 3.389(5) 155(8)
O2 H2A Br1 1_655 0.83(2) 2.50(3) 3.307(4) 167(9)
O1 H1B Br1 1_565 0.83(2) 2.60(6) 3.296(5) 143(9)
