Synthesis and Characterization of Non-centrosymmetric TeSeO4
Yetta Porter; N. S. P. Bhuvanesh; P. Shiv Halasyamani; Inorganic Chemistry 40 (2001) 1172–1175; doi:10.1021/ic000994u

data_4319379
_publ_section_title
;
 Synthesis and Characterization of Non-centrosymmetric TeSeO4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1172
_journal_page_last               1175
_journal_paper_doi               10.1021/ic000994u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'O4 Se Te'
_chemical_formula_weight         270.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             2000-07-20T15:30:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.825(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3568(9)
_cell_length_b                   12.465(3)
_cell_length_c                   6.7176(15)
_cell_measurement_temperature    293(2)
_cell_volume                     364.78(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            645
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    17.984
_exptl_absorpt_correction_T_max  0.013
_exptl_absorpt_correction_T_min  0.0097
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    4.927
_exptl_crystal_F_000             472
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       0.0013(6)
_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   0.839
_refine_ls_goodness_of_fit_gt    0.839
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         645
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.838
_refine_ls_restrained_S_obs      0.838
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0583
_refine_ls_wR_factor_gt          0.0582
_reflns_number_gt                667
_reflns_number_total             1105
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic000994u.cif
_cod_data_source_block           TeSeO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.9000P] 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^)+(0.0600P)^2^+1.9000P] 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        364.77(14)
_cod_database_code               4319379
_exptl_absorpt_factor_mur        4.496
_exptl_absorpt_correction_t_ave  0.0111