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_2020957
_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
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;
_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)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
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_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
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_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       '\w and \f 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
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(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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+3.2148P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            qf3002sup1.cif
_cod_data_source_block           LiBr.2H2O
_cod_database_code               2020957
_shelx_hkl_checksum              41098
_shelx_res_checksum              49174