Structures, Thermal Behaviors, and Luminescent Properties of Anhydrous Lanthanum Iodate Polymorphs
Taouti, Mohamed B.; Suffren, Yan; Leynaud, Olivier; Benbertal, Djamal; Brenier, Alain; Gautier-Luneau, Isabelle; Inorganic Chemistry  (2015) 150319112239005–; doi:10.1021/acs.inorgchem.5b00187

data_4342697
_publ_section_title
;
 Structures, Thermal Behaviors, and Luminescent Properties of Anhydrous
 Lanthanum Iodate Polymorphs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              150319112239005
_journal_paper_doi               10.1021/acs.inorgchem.5b00187
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'H1.333 I4.333 La1 O13'
_chemical_formula_sum            'H1.333 I4.333 La O13'
_chemical_formula_weight         898.15
_chemical_name_common            La(IO3)3(HIO3)1.33
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-06-21T15:41:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   22.351(1)
_cell_length_b                   22.351(1)
_cell_length_c                   13.773(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.56087
_cell_volume                     5958.7(6)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.02
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36821
_diffrn_reflns_theta_full        21.41
_diffrn_reflns_theta_max         21.41
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    7.084
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Coppens, 1970'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.133
_refine_diff_density_min         -3.211
_refine_diff_density_rms         0.366
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+588.3590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                2939
_reflns_number_total             3019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00187_si_002.cif
_cod_data_source_block           new
_cod_original_cell_volume        5958.7(2)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'H1.333 I4.333 La1 O13'
_cod_database_code               4342697