Two New Noncentrosymmetric (NCS) Polar Oxides: Syntheses, Characterization, and Structure-Property Relationships in BaMTe2O7 (M = Mg2+ or Zn2+)
Jeongho Yeon; Sang-Hwan Kim; Sau Doan Nguyen; Hana Lee; P. Shiv Halasyamani; Inorganic Chemistry 51 (2012) 2662–2668; doi:10.1021/ic202602q

data_4328448
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, Texas
77204-5003
USA
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_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-713-743-3278
_publ_section_title
;
 Two New Noncentrosymmetric (NCS) Polar Oxides: Syntheses,
 Characterization, and Structure-Property Relationships in BaMTe2O7 (M =
 Mg2+ or Zn2+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2662
_journal_page_last               2668
_journal_paper_doi               10.1021/ic202602q
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_sum            'Ba O7 Te2 Zn'
_chemical_formula_weight         569.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5498(4)
_cell_length_b                   15.3161(11)
_cell_length_c                   7.3098(5)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.66
_cell_volume                     621.34(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Siemens area detector diffractometer'
_diffrn_measurement_method       omega_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1962
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    19.35
_exptl_absorpt_correction_T_max  0.3898
_exptl_absorpt_correction_T_min  0.3067
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'north et al., 1968'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.092
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.237
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.0147(4)
_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   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.4856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                718
_reflns_number_total             722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202602q_si_004_2.cif
_cod_data_source_block           BaZnTe2O7
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi scan' changed to
'psi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4328448