Thallium(I) selenate
Fábry, J.; Breczewski, T.; Acta Crystallographica Section C 49 (1993) 1724–1727; doi:10.1107/S0108270193003373

data_2001280
_publ_section_title
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 Thallium(I) selenate
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_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
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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