Combining Second-Order Jahn-Teller Distorted Cations to Create Highly Efficient SHG Materials: Synthesis, Characterization, and NLO Properties of BaTeM2O9 (M = Mo6+ or W6+)
Hyun-Seup Ra; Kang Min Ok; P. Shiv Halasyamani; Journal of the American Chemical Society 125 (2003) 7764–7765; doi:10.1021/ja035314b

data_4113868
_publ_section_title
;
 Combining Second-Order Jahn-Teller Distorted Cations to Create Highly
 Efficient SHG Materials: Synthesis, Characterization, and NLO Properties
 of BaTeM2O9 (M = Mo6+ or W6+)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7764
_journal_page_last               7765
_journal_paper_doi               10.1021/ja035314b
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Ba1 O9 Te1 W2'
_chemical_formula_structural     'BA1 O9 TE1 W2'
_chemical_formula_sum            'Ba O9 Te W2'
_chemical_formula_weight         776.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.370(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.490(2)
_cell_length_b                   7.446(3)
_cell_length_c                   8.887(3)
_cell_measurement_temperature    293.0(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     363.3(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1293
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    40.906
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.10
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.052
_refine_diff_density_min         -6.107
_refine_diff_density_rms         1.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0031(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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1293
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+11.7570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                1291
_reflns_number_total             1293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035314bsi20030514_024820.cif
_cod_data_source_block           BaTeWO
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4113868