Dimensionality variations in new zirconium iodates: hydrothermal syntheses, structural determination, and characterization of BaZr(IO3)6 and K2Zr(IO3)6.
Ahn, Hyun Sun; Lee, Dong Woo; Ok, Kang Min; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10456–10461; doi:10.1039/c4dt00008k

data_7031395
_publ_section_title
;
 Dimensionality variations in new zirconium iodates: hydrothermal
 syntheses, structural determination, and characterization of BaZr(IO3)6
 and K2Zr(IO3)6.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10456
_journal_page_last               10461
_journal_paper_doi               10.1039/c4dt00008k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Ba I6 O18 Zr'
_chemical_formula_weight         1277.95
_chemical_name_systematic
;

 ?

;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.129(3)
_cell_angle_beta                 102.966(3)
_cell_angle_gamma                90.850(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7497(3)
_cell_length_b                   7.7663(3)
_cell_length_c                   14.7514(6)
_cell_measurement_temperature    298.0(2)
_cell_volume                     864.86(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART BREEZE'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16642
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    13.663
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 

 SADABS(Blessing, 1995) 

;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.00065(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   0.838
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.3982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                2612
_reflns_number_total             4274
_reflns_threshold_expression     >2s\(I)
_cod_data_source_file            c4dt00008k2.cif
_cod_data_source_block           BaZr(IO3)6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031395