New d0 Transition Metal Iodates: Synthesis, Structure, and Characterization of BaTi(IO3)6, LaTiO(IO3)5, Ba2VO2(IO3)4.(IO3), K2MoO2(IO3)4, and BaMoO2(IO3)4.H2O
Kang Min Ok; P. Shiv Halasyamani; Inorganic Chemistry 44 (2005) 2263–2271; doi:10.1021/ic048428c

data_4308966
_publ_contact_author_address
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Department of Chemistry
University of Houston
4800 Calhoun
TX 77204-5003 USA
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_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1(713)7432787
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1(713)7433278
_publ_section_title
;
New d0 Transition Metal Iodates: Synthesis, Structure, and
Characterization of BaTi(IO3)6, LaTiO(IO3)5, Ba2VO2(IO3)4.(IO3),
K2MoO2(IO3)4, and BaMoO2(IO3)4.H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2263
_journal_page_last               2271
_journal_paper_doi               10.1021/ic048428c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'I5 La O16 Ti'
_chemical_formula_weight         1077.31
_chemical_name_systematic
;
Lathanum Titanium 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                 91.742(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4798(10)
_cell_length_b                   18.065(2)
_cell_length_c                   10.4843(14)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1416.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8650
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    14.528
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.00212(10)
_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   1.186
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0406P)^2^+87.5275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                3093
_reflns_number_total             3215
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            ic048428csi20041110_031926_3.cif
_cod_data_source_block           2
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4308966