Dipotassium zinc tetraiodate(V) dihydrate
Fábry, Jan; Krupková, Radmila; Císařová, Ivana; Acta Crystallographica Section E 66 (2010) i22–i23; doi:10.1107/S1600536810006008

data_2225234
_publ_section_title
;
 Dipotassium zinc tetraiodate(V) dihydrate
;
_journal_coeditor_code           FJ2279
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i22
_journal_page_last               i23
_journal_paper_doi               10.1107/S1600536810006008
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K2 Zn (I O3)4, 2H2 O'
_chemical_formula_moiety         '2K, Zn, 4(I O3), 2(H2 O)'
_chemical_formula_structural     '2(H2 O), 4(I O3), 2K, Zn'
_chemical_formula_sum            'H4 I4 K2 O14 Zn'
_chemical_formula_weight         879.2
_chemical_name_systematic
;
dipotassium zinc tetraiodate(V) dihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 126.5726(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8044(3)
_cell_length_b                   7.7285(2)
_cell_length_c                   8.2860(2)
_cell_measurement_reflns_used    8075
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     709.95(3)
_computing_cell_refinement
'COLLECT (Nonius, 2000) and HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Nonius, 2000) and HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction
'COLLECT (Nonius, 2000) and HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Spek (2009)'
_computing_publication_material
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11909
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.082
_exptl_absorpt_correction_T_max  0.58133
_exptl_absorpt_correction_T_min  0.24069
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.11154(18)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details 'Flack (1983), 761 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       104E1(4)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.72
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    3
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.0395
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                1595
_reflns_number_total             1639
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fj2279.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H4 I4 K2 O14 Zn1'
_cod_database_code               2225234
_cod_database_fobs_code          2225234