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_4331668
_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            'I9 La3 O27'
_chemical_formula_weight         1990.83
_chemical_name_systematic
;
 Lanthanum iodate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.975(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.526(2)
_cell_length_b                   7.0939(9)
_cell_length_c                   27.823(4)
_cell_measurement_temperature    293.0(2)
_cell_volume                     2418.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            7209
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    16.812
_exptl_absorpt_correction_T_max  0.186
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhomboidal block'
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.361
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.364
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(4)
_refine_ls_extinction_coef       0.00060(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   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0505P)^2^+88.6668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                3537
_reflns_number_total             3546
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            ic051340usup1.cif
_cod_data_source_block           ok202
_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_cell_volume        2418.4(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4331668