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'
    'N.M. Laptash'
    'E.I. Pogoreltsev'
    'S.V. Misyul'
    'I.N. Flerov'

_publ_section_title              
;
Alternative sequence of phase transitions without reconstructive processes 
in (NH4)3SiF7: Optical and structural characterization
;
_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  11.39893(48)
_cell_length_b  11.37591(40)
_cell_length_c  5.83430(21)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 756.553(50)
_chemical_formula_moiety
;
F6 Si, F, 3(N)
;
_chemical_formula_sum
;
F7 N3 Si
;

_chemical_formula_weight  203.12
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn  1.783079

_exptl_absorpt_coefficient_mu  3.688

_cell_measurement_temperature  213
_diffrn_ambient_temperature  213


_pd_char_colour
;
colourless
;

_cell_measurement_reflns_used 104
_cell_measurement_theta_min 2.5
_cell_measurement_theta_max 60.0022272
_pd_proc_number_of_points 7172
_pd_meas_2theta_range_min 5
_pd_meas_2theta_range_max 120.004454
_pd_meas_2theta_range_inc 0.0160352

_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 4.04
_pd_proc_ls_prof_wR_factor 10.019
_pd_proc_ls_prof_R_factor 7.635
_pd_proc_ls_prof_wR_expected 5.935
_refine_ls_goodness_of_fit_all 1.688
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
Si1 Si 0 0.5 0 1 3.52(39)
Si2 Si 0 0 0 1 2.45(40)
F1 F 0.76175(65) 0.75498(91) 0.5 1 4.90(30)
F2 F -0.0310(10) 0.14043(80) 0 1 4.90(30)
F3 F 0.14506(83) 0.46149(84) 0 1 4.90(30)
F4 F -0.02884(61) 0.40772(43) 0.2048(13) 1 4.90(30)
F5 F 0.39353(50) 0.51863(54) 0.8015(13) 1 4.90(30)
N1 N 0.7501(10) 0.7586(11) 0 1 2.57(33)
N2 N -0.0153(12) 0.1993(11) 0.5 1 2.57(33)
N3 N 0.2033(12) 0.4903(12) 0.5 1 2.57(33)

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
Si1 F3 1.7106(95)  .
Si1 F4 1.6241(66)  .
Si2 F2 1.6361(92)  .
Si2 F5 1.6909(67) 4_546

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
F3 Si1 F4 91.73(32) 1_555 1_555
F4 Si1 F4 85.27(33) 1_555 3_565
F2 Si2 F5 91.87(36) 1_555 4_546
F5 Si2 F5 86.46(32) 4_546 5_544