Crystalline and liquid structure of zinc chloride trihydrate: a unique ionic liquid.
Wilcox, Robert J.; Losey, Bradley P.; Folmer, Jacob C. W.; Martin, James D.; Zeller, Matthias; Sommer, Roger; Inorganic chemistry 54 (2015) 1109–1119; doi:10.1021/ic5024532

data_4342128
_publ_section_title
;
 Crystalline and liquid structure of zinc chloride trihydrate: a unique
 ionic liquid.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1109
_journal_page_last               1119
_journal_paper_doi               10.1021/ic5024532
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'D12 O6 Zn, Cl4 Zn'
_chemical_formula_sum            'Cl4 D12 O6 Zn2'
_chemical_formula_weight         392.71
_chemical_name_common            Losey12
_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_date             2014-09-05T10:12
_audit_creation_method           'APEX2 v2014.5-0'
_audit_update_record
' 2014-09-05T10:12  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.656(3)
_cell_angle_beta                 98.936(3)
_cell_angle_gamma                95.498(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4738(9)
_cell_length_b                   6.5054(8)
_cell_length_c                   14.2949(18)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    233.(2)
_cell_measurement_theta_max      36.5649
_cell_measurement_theta_min      2.8899
_cell_volume                     591.77(13)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      233.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45352
_diffrn_reflns_theta_full        36.52
_diffrn_reflns_theta_max         36.52
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.459
_exptl_crystal_size_min          0.444
_exptl_crystal_size_rad          0.25
_pd_prep_cool_rate               '1 K per min'
_pd_prep_temperature             233
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   7.37
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     148
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0275P)^2^+0.1899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                5016
_reflns_number_total             5799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5024532_si_002.cif
_cod_data_source_block           I
_cod_database_code               4342128
_shelx_res_checksum              94204
_shelx_hkl_checksum              18356