Na~2~Te~3~Mo~3~O~16~: A New Molybdenum Tellurite with Second-Harmonic Generating and Pyroelectric Properties
Chi, Eun Ok; Ok, Kang Min; Porter, Yetta; Halasyamani, P. Shiv; Chemistry of Materials 18 (2006) 2070–2074; doi:10.1021/cm052614e

data_1101224
_publ_contact_author_address
;
Department of Chemistry
University of Houston
4800 Calhoun
TX 77204-5003 USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1(713)7432787
_publ_contact_author_name        'Halasyamani, P. Shiv'
_publ_contact_author_phone       1(713)7430796
_publ_section_title
;
 Na~2~Te~3~Mo~3~O~16~: A New Molybdenum Tellurite with Second-Harmonic
 Generating and Pyroelectric Properties
;
_journal_coden_ASTM              CMATEX
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2070
_journal_page_last               2074
_journal_paper_doi               10.1021/cm052614e
_journal_volume                  18
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_sum            'Mo3 Na2 O16 Te3'
_chemical_formula_weight         972.6
_chemical_name_systematic        'Sodium molybdenum tellurium oxide'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.387(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3373(10)
_cell_length_b                   11.2668(16)
_cell_length_c                   8.2369(18)
_cell_measurement_temperature    293.0(2)
_cell_volume                     675.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2082
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    9.25
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   Psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.288
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_coef       0.0022(3)
_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   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0643P)^2^+8.0532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                1380
_reflns_number_total             1404
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            cm052614esi20060214_024006.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               1101224