K3LaTe2O9: a new alkali-rare earth tellurate with face-sharing TeO6 octahedra.
Zhang, Xinyuan; Yao, Jiyong; Jiang, Xingxing; Fu, Ying; Lin, Zheshuai; Zhang, Guochun; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15576–15582; doi:10.1039/c5dt02255j

data_7036070
_publ_section_title
;
 K3LaTe2O9: a new alkali-rare earth tellurate with face-sharing TeO6
 octahedra.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15576
_journal_page_last               15582
_journal_paper_doi               10.1039/c5dt02255j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'K3 La O9 Te2'
_chemical_formula_weight         655.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-12 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.0589(9)
_cell_length_b                   6.0589(9)
_cell_length_c                   15.024(3)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      31.4147
_cell_measurement_theta_min      2.7115
_cell_volume                     477.64(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4437
_diffrn_reflns_theta_full        31.41
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    11.792
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1450
_exptl_crystal_size_min          0.0900
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0246(12)
_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   2.135
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.135
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0465
_reflns_number_gt                340
_reflns_number_total             344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02255j1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 'Multi-scan' changed to
'multi-scan' 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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036070.cif.
;
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7036070