#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001280.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001280
loop_
_publ_author_name
'F\'abry, J.'
'Breczewski, T.'
_publ_section_title
;
 Thallium(I) selenate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1724
_journal_page_last               1727
_journal_paper_doi               10.1107/S0108270193003373
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'O4 Se Tl2'
_chemical_formula_weight         551.72
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source           'IntTabIV, Cromer & Mann (1968)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.927(2)
_cell_length_b                   6.086(2)
_cell_length_c                   10.934(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      5.62
_cell_volume                     527.5(3)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\t
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3894
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    68.4
_exptl_absorpt_correction_T_max  0.02877
_exptl_absorpt_correction_T_min  0.00523
_exptl_absorpt_correction_type   'empirical Flack (1974)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    6.945
_exptl_crystal_description
' Ellipsoidal, strongly refracting, many natural faces'
_exptl_crystal_size_max          0.156
_exptl_crystal_size_min          0.117
_exptl_crystal_size_rad          0.0667
_refine_diff_density_max         2.50
_refine_diff_density_min         -1.95
_refine_ls_extinction_coef       0.41E-4(2)
_refine_ls_extinction_method
' Becker & Coppens (1974), type I crystal, Lorentzian'
_refine_ls_goodness_of_fit_obs   0.896
_refine_ls_number_parameters     41
_refine_ls_number_reflns         568
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(|F~o~|)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0392
_reflns_number_observed          403
_reflns_number_total             568
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1031.cif
_cod_data_source_block           mu1031_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(|F~o~|)' 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^(|F~o~|)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'O4 Se1 Tl2'
_cod_database_code               2001280
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl(1) .17180(10) .2500 .08348(9)
Tl(2) -.00160(10) .2500 .71609(8)
Se .2091(2) .2500 .4217(2)
O(1) .007(2) .2500 .423(2)
O(2) .280(3) .2500 .5560(19)
O(3) .2802(19) .034(2) .3535(15)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Se O(2) 110.4(1.0) yes
O(1) Se O(3) 110.7(7) yes
O(2) Se O(3) 107.9(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Se O(1) 1.60(2) yes
Se O(2) 1.57(2) yes
Se O(3) 1.610(10) yes
Se O(3)* 1.610(10) yes
Tl(1) O(2) 2.83(2) yes
Tl(1) O(1) 2.66(2) yes
Tl(1) O(1) 3.93(2) yes
Tl(1) O(2) 3.082(3) yes
Tl(1) O(2) 3.082(3) yes
Tl(1) O(3) 3.08(2) yes
Tl(1) O(3) 3.34(2) yes
Tl(1) O(3) 3.44(2) yes
Tl(1) O(3) 3.46(2) yes
Tl(2) O(1) 3.21(2) yes
Tl(2) O(1) 3.400(10) yes
Tl(2) O(1) 3.400(10) yes
Tl(2) O(2) 2.83(2) yes
Tl(2) O(2) 3.04(2) yes
Tl(2) O(3) 2.89(2) yes
Tl(2) O(3) 2.910(10) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 20185033
