data_global

_publ_contact_author_name 'Molokeev Maxim'
_publ_contact_author_address
;
Kirensky Institute of Physics of SB RAS 
Akademgorodok 50-38
660036 Krasnoyarsk
Russia 
;
_publ_contact_author_email 'msmolokeev@gmail.com'
_publ_contact_author_fax '+(3912)43-89-23'
_publ_contact_author_phone '+7-950-437-17-72'

loop_
    _publ_author_name

    'S.V. Melnikova'
    'M.S. Molokeev'
    'I.N. Flerov'
    'N.M. Laptash'
    'S.V. Misyul'

_publ_section_title              
;
Optical and X-ray investigations of sequence of symmetry changing at 
phase transitions in heptafluoride (NH4)3GeF7
;
_publ_section_abstract ''

_publ_requested_journal 'Dalton Transactions'


data_a

_diffrn_radiation_probe  x-ray
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_pd_spec_mount_mode reflection
_pd_meas_scan_method step
 loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
 1.5406    1.0000
 1.5443    0.5000
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_diffrn_radiation_monochromator none

_chemical_name_mineral
;
;

_symmetry_space_group_name_H-M Pbam

_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_hall 
;
-P 2 2ab
;

_cell_length_a  11.61353(22)
_cell_length_b  11.60313(24)
_cell_length_c  5.924881(86)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 798.397(26)
_chemical_formula_moiety
;
F6 Ge, F, 3(N)
;
_chemical_formula_sum
;
F7 Ge N3
;

_chemical_formula_weight  247.64
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn  2.059944

_exptl_absorpt_coefficient_mu  6.110

_cell_measurement_temperature  273
_diffrn_ambient_temperature  273


_pd_char_colour
;
colourless
;

_pd_proc_number_of_points 8436.7
_pd_meas_2theta_range_min 5
_pd_meas_2theta_range_max 139.9872
_pd_meas_2theta_range_inc 0.016

_pd_proc_ls_profile_function PearsonVII
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;

_refine_ls_shift/su_max  0.01000
_refine_ls_R_I_factor 4.03
_pd_proc_ls_prof_wR_factor 7.554
_pd_proc_ls_prof_R_factor 6.322
_pd_proc_ls_prof_wR_expected 3.014
_refine_ls_goodness_of_fit_all 2.506
loop_
_symmetry_equiv_pos_as_xyz
	'x, y, z'
	'-x, -y, -z'
	'-x, -y, z'
	'-x+1/2, y+1/2, -z'
	'-x+1/2, y+1/2, z'
	'x, y, -z'
	'x+1/2, -y+1/2, -z'
	'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ge1 Ge 0 0 0 1 1.99(18)
Ge2 Ge 0 0.5 0 1 2.09(16)
F1 F 0.2495(12) 0.2570(13) 0.5 1 6.38(15)
F2 F -0.05708(99) 0.1363(14) 0 1 6.38(15)
F3 F 0.14564(89) 0.4977(24) 0 1 6.38(15)
F4 F -0.0067(12) 0.40572(77) 0.2269(11) 1 6.38(15)
F5 F 0.10258(61) 0.03020(91) 0.1941(12) 1 6.38(15)
N1 N 0.2445(16) 0.2272(13) 0 1 3.11(20)
N2 N -0.0163(12) 0.2109(16) 0.5 1 3.11(20)
N3 N 0.2126(11) 0.4921(19) 0.5 1 3.11(20)

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
Ge1 F2 1.715(16)  .
Ge1 F5 1.6925(73)  .
Ge2 F3 1.692(10)  .
Ge2 F4 1.7350(76)  .

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
F2 Ge1 F5 94.65(46) 1_555 1_555
F5 Ge1 F5 94.39(35) 1_555 3_555
F3 Ge2 F4 92.1(7) 1_555 1_555
F4 Ge2 F4 78.41(38) 1_555 3_565
