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_4001015
_publ_section_title
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 New Polar Oxides: Synthesis, Characterization, Calculations, and
 Structure&#x2212;Property Relationships in RbSe2V3O12and TlSe2V3O12
;
_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 Rb Se2 V3'
_chemical_formula_weight         588.21
_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                   7.1364(4)
_cell_length_b                   7.1364(4)
_cell_length_c                   11.4687(13)
_cell_measurement_temperature    293(2)
_cell_volume                     505.83(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4589
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         3.3
_exptl_absorpt_coefficient_mu    14.752
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    3.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod shape'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         862
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0144P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                823
_reflns_number_total             862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9002614_si_002.cif
_cod_data_source_block           RbSe2V3O12
_cod_depositor_comments
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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 
;
_cod_original_sg_symbol_H-M      P63
_cod_database_code               4001015