Bi2TeO5: Synthesis, Structure, and Powder Second Harmonic Generation Properties
Kang Min Ok; N. S. P. Bhuvanesh; P. Shiv Halasyamani; Inorganic Chemistry 40 (2001) 1978–1980; doi:10.1021/ic001224l

data_4319514
_publ_section_title
;
 Bi2TeO5: Synthesis, Structure, and Powder Second Harmonic Generation
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1978
_journal_page_last               1980
_journal_paper_doi               10.1021/ic001224l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Bi2 O5 Te'
_chemical_formula_weight         625.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 2'
_atom_sites_solution_hydrogens   geom
_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            8
_cell_length_a                   11.5727(10)
_cell_length_b                   16.458(2)
_cell_length_c                   5.5245(5)
_cell_measurement_temperature    293.0(2)
_cell_volume                     1052.22(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1012
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    72.171
_exptl_crystal_density_diffrn    7.898
_exptl_crystal_F_000             2064
_refine_diff_density_max         5.291
_refine_diff_density_min         -3.643
_refine_diff_density_rms         0.901
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.00000(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_all   1.038
_refine_ls_goodness_of_fit_gt    1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1436
_refine_ls_wR_factor_gt          0.1411
_reflns_number_gt                942
_reflns_number_total             1012
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic001224l.cif
_cod_data_source_block           IC001224L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1052.2(2)
_cod_database_code               4319514
_exptl_absorpt_factor_mur        18.043