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_2240212
_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]'
_chemical_formula_moiety         'H12 O6 Zn 2+, Cl4 Zn 2-'
_chemical_formula_sum            'Cl4 H12 O6 Zn2'
_chemical_formula_weight         380.68
_chemical_name_common            'Zinc chloride trihydrate'
_chemical_name_systematic
;
Dexaaquazinc tetrachloridozinc
;
_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-2012
_cell_angle_alpha                90.910(6)
_cell_angle_beta                 99.146(6)
_cell_angle_gamma                95.574(6)
_cell_formula_units_Z            2
_cell_length_a                   6.4339(5)
_cell_length_b                   6.5202(5)
_cell_length_c                   14.2769(11)
_cell_measurement_reflns_used    16445
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.89
_cell_volume                     588.21(8)
_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 0.991
_diffrn_measured_fraction_theta_max 0.993
_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  0.0909
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13092
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.516
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    4.976
_exptl_absorpt_correction_T_max  0.4411
_exptl_absorpt_correction_T_min  0.0925
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.953
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0816P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                3120
_reflns_number_total             3239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5081sup1.cif
_cod_data_source_block           zncl2_3H2O_150K
_cod_depositor_comments
;

2019-10-28
Formula fixed to values more according to usual
chemical conventions and according to given Z value    miguel
;
_cod_original_formula_sum            'Cl2 H6 O3 Zn'
_cod_database_code               2240212
_cod_database_fobs_code          2240212
_shelx_hkl_checksum              43101
_shelx_res_checksum              13290
_shelxl_version_number           .000002012