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_2240213
_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_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          '[Zn (H2 O)6] [Zn Cl4], 3H2 O'
_chemical_formula_moiety         'H12 O6 Zn, Cl4 Zn, 3(H2 O)'
_chemical_formula_sum            'Cl2 H9 O4.5 Zn'
_chemical_formula_weight         434.72
_chemical_name_common            'Zinc chloride 4.5-hydrate'
_chemical_name_systematic
;
Hexaaquazinc tetrachloridozinc trihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9795(3)
_cell_length_b                   12.5421(6)
_cell_length_c                   18.1849(11)
_cell_measurement_reflns_used    33650
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.77
_cell_volume                     1591.86(14)
_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      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40776
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_T_max  0.7080
_exptl_absorpt_correction_T_min  0.0498
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.0933
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.643
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1730 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.089(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0379P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                3955
_reflns_number_total             4414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5081sup1.cif
_cod_data_source_block           ZnCl2_4halbH2O_120K
_cod_database_code               2240213
_cod_database_fobs_code          2240213
_shelx_hkl_checksum              8548
_shelx_res_checksum              29032
_shelxl_version_number           .000002012