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_2020956
_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 Cl, 2H2 O'
_chemical_formula_moiety         'Cl, 2(H2 O), Li'
_chemical_formula_sum            'Cl H4 Li O2'
_chemical_formula_weight         78.42
_chemical_name_systematic
;
Lithium chloride dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.543(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0838(8)
_cell_length_b                   9.3592(13)
_cell_length_c                   6.0632(9)
_cell_measurement_reflns_used    873
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      5
_cell_volume                     316.50(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 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  0.0206
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2451
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.158
_diffrn_reflns_theta_min         3.653
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       needle
_exptl_crystal_F_000             160.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.206
_refine_ls_extinction_coef       0.111(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0147
_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^)+(0.0175P)^2^+0.0458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                698
_reflns_number_total             717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3002sup1.cif
_cod_data_source_block           LiCl.2H2O
_cod_database_code               2020956
_shelx_hkl_checksum              63898
_shelx_res_checksum              18843