Crystal structures of ZnCl~2~·2.5H~2~O, ZnCl~2~·3H~2~O and ZnCl~2~·4.5H~2~O
Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang; Acta Crystallographica Section E 70 (2014) 515–518; doi:10.1107/S1600536814024738

data_2240211
_publ_section_title
;
 Crystal structures of ZnCl~2~&#x00B7;2.5H~2~O, ZnCl~2~&#x00B7;3H~2~O and
 ZnCl~2~&#x00B7;4.5H~2~O
;
_journal_coeditor_code           WM5081
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              515
_journal_page_last               518
_journal_paper_doi               10.1107/S1600536814024738
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn2 Cl4 (H2 O)5]'
_chemical_formula_moiety         'Cl4 H10 O5 Zn2'
_chemical_formula_sum            'Cl2 H5 O2.5 Zn'
_chemical_formula_weight         362.66
_chemical_name_common            'Zinc chloride dihemihydrate'
_chemical_name_systematic
;
Pentaaqua-\m-chlorido-trichloridodizinc
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 103.375(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2909(5)
_cell_length_b                   9.7971(5)
_cell_length_c                   15.0912(10)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      3.64
_cell_volume                     1048.72(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2012 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.501
_diffrn_reflns_theta_min         2.499
_exptl_absorpt_coefficient_mu    5.569
_exptl_absorpt_correction_T_max  0.5336
_exptl_absorpt_correction_T_min  0.2865
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2725
_exptl_crystal_size_mid          0.1925
_exptl_crystal_size_min          0.1125
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0181
_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^)+(0.0151P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                2222
_reflns_number_total             2923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5081sup1.cif
_cod_data_source_block           ZnCl2_2halbH2O_150K
_cod_original_formula_sum        'Cl2 H5 O2.5 Zn1'
_cod_database_code               2240211
_cod_database_fobs_code          2240211
_shelx_hkl_checksum              50173
_shelx_res_checksum              51110
_shelxl_version_number           .000002012