#------------------------------------------------------------------------------
#$Date: 2016-09-16 18:09:56 +0300 (Fri, 16 Sep 2016) $
#$Revision: 186594 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/93/1529336.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529336
loop_
_publ_author_name
'E.I. Pogoreltsev'
'S.V. Melnikova'
'A.V. Kartashev'
'M.S. Molokeev'
'M.V. Gorev'
'I.N. Flerov'
'N.M. Laptash'
_publ_section_title
;
 Ferroelastic phase transitions in (NH4)2TaF7
;
_journal_issue                   3
_journal_name_full               'Physics of the Solid State'
_journal_page_first              611
_journal_page_last               618
_journal_paper_doi               10.1134/S1063783413030232
_journal_volume                  55
_journal_year                    2013
_chemical_formula_sum            'F7 N2 Ta'
_chemical_formula_weight         341.95
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_type_scat_source
;
X-Ray Form Factor, C Attenuation and Scattering Tables (version 2.1).
NIST, Gaithersburg, MD.
;
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2
_cell_length_a                   5.89467(27)
_cell_length_b                   5.89467(27)
_cell_length_c                   10.68564(48)
_cell_volume                     371.30(3)
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_crystal_density_diffrn    3.0597
_pd_meas_2theta_range_inc        0.0161
_pd_meas_2theta_range_max        109.9000
_pd_meas_2theta_range_min        5.0000
_pd_meas_scan_method             step
_pd_proc_ls_prof_wR_expected     0.04717
_pd_proc_ls_prof_wR_factor       0.11290
_pd_spec_mount_mode              reflection
_refine_ls_R_factor_all          0.05232
_refine_ls_R_I_factor            0.07440
_refine_ls_shift/su_max          0.03685
_cod_data_source_file            NH42TaF7.cif
_cod_data_source_block           a
_cod_original_cell_volume        371.297(38)
_cod_original_sg_symbol_Hall     '-P 4A 2A            '
_cod_original_sg_symbol_H-M      'P 4/N M M           '
_cod_original_formula_sum        'F7 N2 Ta '
_cod_database_code               1529336
_cod_database_fobs_code          1529336
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '1/2+x, -y, -z'
3 '1/2-x, 1/2-y, z'
4 '-x, 1/2+y, -z'
5 '1/2+y, 1/2+x, -z'
6 'y, 1/2-x, z'
7 '1/2-y, x, z'
8 '-y, -x, -z'
9 '-x, -y, -z'
10 '1/2-x, y, z'
11 '1/2+x, 1/2+y, -z'
12 'x, 1/2-y, z'
13 '1/2-y, 1/2-x, z'
14 '-y, 1/2+x, -z'
15 '1/2+y, -x, -z'
16 'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
Ta Ta 0.25000 0.25000 0.2493(5) 0.0084(10) 1.0000 Uiso 0
N1 N 0.75000 0.25000 0.00000 0.0127 1.0000 Uiso 4
N2 N 0.25000 0.25000 0.6224(26) 0.0127 1.0000 Uiso 4
F1 F 0.25000 0.25000 0.0672(26) 0.020(8) 1.0000 Uiso 0
F2 F 0.0223(14) 0.4777(14) 0.2029(15) 0.053(7) 1.0000 Uiso 0
F3 F 0.25000 0.489(6) 0.3914(35) 0.079(10) 0.5000 Uiso 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Ta -5.81610 5.22578
N 0.02879 0.01806
F 0.06798 0.05302
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
1.5406 1.0000
1.5443 0.5000
