#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010258.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_2010258
loop_
_publ_author_name
'Sastry, P.U.M.'
'Rajagopal, H.'
'Sequiera, A.'
_publ_section_title
;
 Thallous nitrate (III): a single-crystal neutron study
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1854
_journal_page_last               1857
_journal_paper_doi               10.1107/S0108270194005469
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'N1 O3 Tl1'
_chemical_formula_sum            'N O3 Tl'
_chemical_formula_weight         266.38
_space_group_IT_number           62
_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
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.355(5)
_cell_length_b                   8.025(3)
_cell_length_c                   6.298(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    300
_cell_measurement_theta_max      29
_cell_measurement_theta_min      7
_cell_volume                     624.4(4)
_diffrn_measurement_device       four-circle
_diffrn_measurement_method       '\q-2\q,step scanning'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            230
_diffrn_reflns_theta_max         31.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.0068
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    5.679
_exptl_crystal_description       'rhombohedral platelet'
_exptl_crystal_size_max          5.4
_exptl_crystal_size_mid          3.8
_exptl_crystal_size_min          2.3
_refine_ls_extinction_coef       'y~s~(min) = 0.12'
_refine_ls_extinction_method     'Type II (Coppens & Hamilton, 1970)'
_refine_ls_goodness_of_fit_obs   1.473
_refine_ls_number_parameters     61
_refine_ls_number_reflns         191
_refine_ls_R_factor_obs          0.0165
_refine_ls_shift/esd_max         3.47
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;1/[0.03F~c~^2^ + 0.0076yk^2^]^2^ where k = 4.857 and y is the
 extinction coefficient
;
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          191
_reflns_number_total             230
_reflns_observed_criterion       F~o~^2^>\s(F~o~^2^)
_cod_data_source_file            br1066.cif
_cod_data_source_block           br1066a
_cod_original_formula_sum        'N1 O3 Tl1'
_cod_database_code               2010258
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl .12440(10) .50380(10) .2142(2)
N(1) .3897(2) .25 .2396(3)
N(2) .3616(2) .75 .1645(4)
O(1) .3569(2) .1156(3) .1690(4)
O(2) .4577(2) .25 .3869(4)
O(3) .2906(2) .75 .0221(4)
O(4) .3324(3) .75 .3523(8)
O(5) .4586(2) .75 .1126(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) N(1) O(1) 1_555 3_555 121.7(3) yes
O(1) N(1) O(2) 1_555 1_555 119.10(10) yes
O(1) N(1) O(2) 3_555 1_555 119.10(10) yes
O(4) N(2) O(5) 1_555 1_555 122.2(3) yes
O(4) N(2) O(3) 1_555 1_555 118.7(3) yes
O(5) N(2) O(3) 1_555 1_555 119.1(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tl O(2) . 8_555 2.966(2) yes
Tl O(3) . 6_555 3.002(2) yes
Tl O(1) . 4_555 3.010(3) yes
Tl O(2) . 6_555 3.030(2) yes
Tl O(1) . 3_555 3.041(3) yes
Tl O(5) . 8_555 3.048(2) yes
N(1) O(1) . 1_555 1.235(3) yes
N(1) O(1) . 3_555 1.235(3) yes
N(1) O(2) . 1_555 1.252(3) yes
N(2) O(4) . 1_555 1.237(5) yes
N(2) O(5) . 1_555 1.242(4) yes
N(2) O(3) . 1_555 1.254(4) yes
Tl O(3) . 1_555 3.096(2) yes
Tl O(4) . 6_555 3.103(4) yes
Tl O(4) . 1_555 3.356(3) yes
Tl O(5) . 6_555 3.390(3) yes
Tl O(1) . 8_555 3.519(3) yes
Tl O(1) . 4_555 3.556(3) yes
O(1) O(2) 1_555 1_555 2.144(3) no
O(1) O(1) 1_555 3_555 2.157(5) no
O(2) O(1) 1_555 3_555 2.144(3) no
O(3) O(4) 1_555 1_555 2.143(6) no
O(3) O(5) 1_555 1_555 2.152(4) no
O(5) O(4) 1_555 1_555 2.170(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057419
