Higher hydrates of lithium chloride, lithium bromide and lithium iodide
Sohr, Julia; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618001183

data_2020963
_publ_section_title
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 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, 5H2 O'
_chemical_formula_moiety         'Br, 5(H2 O), Li'
_chemical_formula_sum            'Br H10 Li O5'
_chemical_formula_weight         176.93
_chemical_name_systematic
;
Lithium bromide pentahydrate
;
_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                89.15(3)
_cell_angle_beta                 77.53(3)
_cell_angle_gamma                71.69(3)
_cell_formula_units_Z            4
_cell_length_a                   6.353(2)
_cell_length_b                   9.453(4)
_cell_length_c                   11.954(5)
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    140
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.36
_cell_volume                     664.4(5)
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3544
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.241
_diffrn_reflns_theta_min         2.787
_exptl_absorpt_coefficient_mu    6.123
_exptl_absorpt_correction_T_max  0.7189
_exptl_absorpt_correction_T_min  0.2097
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0465P)^2^+0.5280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                2942
_reflns_number_total             3544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3002sup1.cif
_cod_data_source_block           LiBr.5H2O
_cod_original_cell_volume        664.4(4)
_cod_database_code               2020963
_shelx_hkl_checksum              12110
_shelx_res_checksum              75638