New Polar Oxides: Synthesis, Characterization, Calculations, and Structure−Property Relationships in RbSe2V3O12and TlSe2V3O12
Chang, Hong Young; Kim, Sang-Hwan; Ok, Kang Min; Halasyamani, P. Shiv; Chemistry of Materials 21 (2009) 1654–; doi:10.1021/cm9002614

data_4001016
_publ_section_title
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 New Polar Oxides: Synthesis, Characterization, Calculations, and
 Structure&#x2212;Property Relationships in RbSe2V3O12and TlSe2V3O12
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_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1654
_journal_paper_doi               10.1021/cm9002614
_journal_volume                  21
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_sum            'O12 Se2 Tl V3'
_chemical_formula_weight         707.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.1248(3)
_cell_length_b                   7.1248(3)
_cell_length_c                   11.4287(11)
_cell_measurement_temperature    296(2)
_cell_volume                     502.43(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            809
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         3.3
_exptl_absorpt_coefficient_mu    25.998
_exptl_absorpt_correction_T_max  0.2302
_exptl_absorpt_correction_T_min  0.1808
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    4.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal Rod shape'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.703
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(12)
_refine_ls_extinction_coef       0.0012(6)
_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   1.09
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0416P)^2^+0.1104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                757
_reflns_number_total             809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9002614_si_002.cif
_cod_data_source_block           TlSe2V3O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P63
_cod_database_code               4001016