New Metal Iodates: Syntheses, Structures, and Characterizations of Noncentrosymmetric La(IO3)3and NaYI4O12and Centrosymmetric β-Cs2I4O11and Rb2I6O15(OH)2·H2O
Ok, Kang Min; Halasyamani, P. Shiv; Inorganic Chemistry 44 (2005) 9353–9359; doi:10.1021/ic051340u

data_4331666
_publ_section_title
;
 New Metal Iodates:&#x00A0; Syntheses, Structures, and Characterizations
 of Noncentrosymmetric La(IO3)3and NaYI4O12and Centrosymmetric
 \b-Cs2I4O11and Rb2I6O15(OH)2&#x00B7;H2O
;
_journal_issue                   25
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9353
_journal_page_last               9359
_journal_paper_doi               10.1021/ic051340u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cs2 I4 O11'
_chemical_formula_weight         949.42
_chemical_name_systematic
;
 Cesium iodate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.993(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7662(14)
_cell_length_b                   7.4598(8)
_cell_length_c                   14.4044(16)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1311.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.941
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7818
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    15.013
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal block'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.975
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       0.0198(4)
_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   1.192
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+4.8345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                2810
_reflns_number_total             2979
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            ic051340usup1.cif
_cod_data_source_block           ok173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4331666