Two-dimensional dysprosium(III) triiodate(V) dihydrate, Dy(IO~3~)~3~(H~2~O)·H~2~O
Chai, Wenxiang; Song, Li; Shi, Hongsheng; Qin, Laishun; Shu, Kangying; Acta Crystallographica Section E 65 (2009) i61–i62; doi:10.1107/S1600536809027068

data_2222569
_publ_section_title
;
 Two-dimensional dysprosium(III) triiodate(V) dihydrate,
 Dy(IO~3~)~3~(H~2~O)&#x00B7;H~2~O
;
_journal_coeditor_code           BR2111
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i61
_journal_page_last               i62
_journal_paper_doi               10.1107/S1600536809027068
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Dy (I O3)3 H2 O , H2 O'
_chemical_formula_structural     'Dy (I O3)3 H2 O , H2 O'
_chemical_formula_sum            'Dy H4 I3 O11'
_chemical_formula_weight         723.23
_chemical_name_systematic
;
dysprosium(III) triiodate(V) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.161(12)
_cell_angle_beta                 104.858(7)
_cell_angle_gamma                110.081(8)
_cell_formula_units_Z            2
_cell_length_a                   7.15990(10)
_cell_length_b                   7.4292000
_cell_length_c                   10.64430(10)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0183
_cell_volume                     504.02(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009; van der Sluis
& Spek, 1990)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'CCD profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3819
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    16.646
_exptl_absorpt_correction_T_max  0.4350
_exptl_absorpt_correction_T_min  0.1355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.790
_refine_diff_density_min         -3.203
_refine_ls_extinction_coef       0.0126(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0647P)^2^+5.3292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2067
_reflns_number_total             2260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2111.cif
_cod_data_source_block           I
_cod_original_cell_volume        504.00(5)
_cod_database_code               2222569
_cod_database_fobs_code          2222569