#------------------------------------------------------------------------------
#$Date: 2024-07-11 04:50:56 +0300 (Thu, 11 Jul 2024) $
#$Revision: 293367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312549.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_2312549
loop_
_publ_author_name
'Bockmair, Valentin'
'Hoch, Constantin'
'Schusterbauer, Irina'
'Kornath, Andreas J.'
_publ_section_title
;
Na[GeF5]·2HF: the first quarternary phase in the
H-Na-Ge-F system.
;
_journal_coeditor_code YD3042
_journal_issue 8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624006338
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'Na [Ge F5], 2H F'
_chemical_formula_moiety 'Na Ge F5, 2(H F)'
_chemical_formula_sum 'F7 Ge H2 Na'
_chemical_formula_weight 230.60
_chemical_name_common
;
Sodium fluorogermanate dihydrogenfluoride
;
_chemical_name_systematic
;
Sodium trans-pentafluorogermanate(IV) bis(hydrogen fluoride)
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.3786(3)
_cell_length_b 7.2189(2)
_cell_length_c 11.4969(3)
_cell_measurement_reflns_used 7284
_cell_measurement_temperature 117(2)
_cell_measurement_theta_max 32.3330
_cell_measurement_theta_min 2.4190
_cell_volume 1027.36(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 117(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'Enhance (Mo) X-ray Source'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0199
_diffrn_reflns_av_unetI/netI 0.0133
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 19491
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 30.502
_diffrn_reflns_theta_min 3.292
_diffrn_source_current 40
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 6.119
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.56553
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.982
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 864
_exptl_crystal_size_max 0.388
_exptl_crystal_size_mid 0.270
_exptl_crystal_size_min 0.196
_refine_diff_density_max 0.345
_refine_diff_density_min -0.415
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack 0.482(13)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.063
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 180
_refine_ls_number_reflns 3147
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.063
_refine_ls_R_factor_all 0.0180
_refine_ls_R_factor_gt 0.0158
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.1191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0401
_refine_ls_wR_factor_ref 0.0412
_reflns_number_gt 2948
_reflns_number_total 3147
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file yd3042.cif
_cod_data_source_block I
_cod_original_formula_sum 'F7 H2 Ge Na'
_cod_database_code 2312549
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.200
_shelx_estimated_absorpt_t_max 0.380
_shelx_hkl_file
;
0 0 2 5204.20 20.63
0 0 2 5298.38 15.21
0 0 2 5283.86 15.61
0 0 -3 11.21 1.19
0 0 -3 12.97 1.14
0 0 3 11.46 1.02
0 0 3 16.00 1.14
0 0 -4 3037.39 18.77
0 0 4 3019.59 22.20
0 0 -4 3097.74 18.68
0 0 4 3055.65 13.24
0 0 4 3019.73 16.59
0 0 4 3020.87 16.68
0 0 -5 1.27 0.79
0 0 -5 0.36 0.58
0 0 5 0.98 0.66
0 0 5 0.31 0.29
0 0 5 0.12 0.41
0 0 5 -0.40 0.50
0 0 -5 1.20 0.23
0 0 -6 6405.55 34.08
0 0 -6 6439.92 33.79
0 0 6 6243.61 39.03
0 0 6 6314.51 23.00
0 0 6 6218.09 29.92
0 0 6 6389.33 29.66
0 0 -7 1.02 0.81
0 0 -7 1.25 0.80
0 0 7 1.09 0.44
0 0 7 2.68 0.84
0 0 7 2.20 0.95
0 0 -8 1296.25 18.23
0 0 8 1360.71 21.05
0 0 -8 1316.22 18.17
0 0 8 1339.58 11.83
0 0 8 1342.02 16.43
0 0 8 1334.39 15.70
0 0 -9 7.41 1.80
0 0 -9 5.53 1.87
0 0 9 3.97 1.66
0 0 9 2.61 0.75
0 0 9 4.52 1.37
0 0 9 3.56 1.17
0 0 -10 401.01 11.66
0 0 10 424.09 10.53
0 0 10 402.86 12.97
0 0 -11 -0.50 1.35
0 0 11 1.32 0.86
0 0 11 -1.17 1.20
0 0 12 35.14 4.22
0 0 -12 35.81 4.29
0 0 13 14.03 3.19
0 0 13 17.23 3.45
0 0 -13 15.43 3.38
0 0 14 1113.22 25.76
0 0 -14 1155.49 25.37
0 0 -15 7.83 2.67
0 0 15 4.07 2.27
0 0 16 239.10 13.01
0 0 -16 243.24 13.13
-1 0 1 0.36 0.23
1 0 -1 0.68 0.24
-1 0 1 2.02 0.30
1 0 1 1.43 0.35
-1 0 -1 1.75 0.30
1 0 1 0.72 0.33
-1 0 -1 0.30 0.22
1 0 -2 1.78 0.38
-1 0 -2 2.26 0.62
1 0 -2 3.27 0.54
-1 0 2 1.58 0.51
-1 0 -2 1.71 0.40
-1 0 2 1.83 0.50
1 0 2 3.19 0.69
1 0 2 2.45 0.60
1 0 -3 2.45 0.64
-1 0 -3 1.72 0.56
1 0 -3 2.77 0.60
1 0 3 3.77 0.79
1 0 3 1.96 0.31
-1 0 3 2.92 0.48
1 0 3 3.76 0.76
-1 0 3 1.87 0.57
-1 0 -4 2.13 0.77
1 0 -4 1.98 0.72
1 0 -4 2.04 0.71
1 0 4 4.26 1.14
-1 0 4 2.01 0.85
-1 0 4 1.36 0.45
1 0 4 2.08 0.65
1 0 4 3.15 0.44
-1 0 4 2.01 0.60
-1 0 -5 0.39 0.64
1 0 5 0.55 0.76
-1 0 5 0.22 0.70
1 0 -5 0.70 0.58
1 0 5 1.04 0.74
-1 0 5 -0.59 0.36
1 0 5 0.32 0.23
-1 0 5 0.02 0.49
1 0 -6 -0.56 0.83
-1 0 -6 1.07 0.72
1 0 -6 0.72 0.73
-1 0 6 0.61 0.73
1 0 6 0.80 1.03
-1 0 6 0.40 0.37
1 0 6 0.51 0.33
1 0 6 1.03 0.82
1 0 -6 1.02 0.31
-1 0 6 1.06 0.60
-1 0 -7 -0.12 0.88
1 0 -7 1.04 1.11
1 0 -7 -1.42 0.92
-1 0 7 -0.57 0.86
1 0 7 0.74 0.86
1 0 7 -0.56 0.59
-1 0 7 1.26 0.67
1 0 7 0.91 0.33
-1 0 7 0.75 0.55
1 0 -7 0.39 0.26
-1 0 -8 0.90 0.98
1 0 -8 1.42 1.20
-1 0 8 -0.41 0.99
1 0 8 -0.87 0.85
1 0 -8 0.14 0.85
-1 0 8 0.09 0.41
1 0 8 -0.18 0.30
-1 0 8 1.36 0.78
1 0 8 0.38 0.75
1 0 -8 0.42 0.24
-1 0 8 2.43 1.00
1 0 -9 0.10 1.08
-1 0 -9 -0.57 1.18
1 0 -9 0.66 1.07
1 0 9 0.20 1.11
-1 0 9 1.00 1.01
-1 0 9 -0.34 0.48
1 0 9 0.64 0.74
1 0 9 0.33 0.37
-1 0 9 0.62 0.60
-1 0 9 -0.17 0.63
1 0 -10 -0.53 1.09
-1 0 -10 -0.33 1.11
1 0 10 -1.86 1.44
-1 0 10 -0.21 1.10
1 0 -10 -0.52 1.21
-1 0 10 -0.06 0.50
-1 0 10 1.28 1.00
1 0 10 0.90 0.88
-1 0 10 0.47 0.91
-1 0 -11 1.22 1.64
1 0 -11 -0.83 1.29
1 0 -11 -1.46 1.64
1 0 11 1.12 1.62
-1 0 11 -0.05 1.06
1 0 11 0.68 0.96
-1 0 11 -0.55 1.00
1 0 -12 -2.26 1.90
-1 0 -12 -0.55 1.67
1 0 12 -1.56 1.17
-1 0 12 -0.49 1.53
1 0 12 -0.60 1.44
1 0 13 0.19 1.48
-1 0 13 -0.39 1.44
1 0 -13 -0.99 1.92
-1 0 -13 -0.78 2.13
1 0 13 0.60 1.38
-1 0 14 0.72 1.75
1 0 -14 -0.44 1.98
-1 0 -15 0.79 1.97
1 0 15 -0.76 1.41
1 0 -15 -3.32 1.89
-1 0 15 0.42 2.01
1 0 -16 2.51 2.55
-1 0 16 -0.43 1.79
-1 0 -16 4.44 2.23
1 0 16 -0.48 1.60
-2 0 0 2467.16 11.51
-2 0 0 2500.19 11.33
2 0 0 2490.46 11.15
2 0 1 2581.62 11.29
-2 0 -1 2629.50 11.85
-2 0 -1 2636.14 12.73
2 0 -1 2673.92 12.37
-2 0 1 2541.20 13.30
2 0 -2 6089.99 21.38
-2 0 -2 5847.67 19.14
2 0 2 5849.59 23.99
2 0 2 5943.46 25.64
-2 0 -2 6132.59 22.56
2 0 -3 3547.02 18.57
2 0 -3 3630.24 16.10
2 0 3 3490.13 21.90
-2 0 -3 3678.15 17.17
-2 0 3 3495.53 19.31
-2 0 -3 3506.78 19.55
2 0 3 3642.26 21.78
-2 0 3 3511.13 18.83
2 0 -4 908.43 10.64
2 0 -4 927.81 9.33
-2 0 -4 915.20 11.31
2 0 4 925.25 12.72
-2 0 -4 934.96 9.70
-2 0 4 917.49 11.84
2 0 4 935.17 11.94
-2 0 4 930.00 10.55
2 0 -5 208.68 5.70
-2 0 -5 203.18 5.96
2 0 -5 205.98 4.96
-2 0 -5 212.19 5.21
-2 0 5 214.68 6.47
2 0 -5 205.28 5.49
2 0 5 206.51 6.75
2 0 5 218.79 6.20
-2 0 5 210.55 4.02
-2 0 5 207.14 5.47
-2 0 -6 1490.27 17.40
2 0 -6 1466.71 16.45
2 0 -6 1463.95 16.16
-2 0 6 1484.91 18.80
2 0 6 1489.02 19.45
2 0 6 1496.90 17.51
-2 0 6 1447.56 11.97
-2 0 6 1495.51 15.60
-2 0 -7 2486.52 24.32
-2 0 7 2413.96 26.00
2 0 7 2409.00 26.64
2 0 -7 2497.48 23.04
2 0 7 2500.65 23.97
-2 0 7 2422.93 17.23
-2 0 7 2485.56 21.45
-2 0 -8 1961.51 23.29
2 0 -8 1937.89 22.45
2 0 8 1930.04 25.50
2 0 -8 1905.52 21.74
-2 0 8 1979.38 25.26
-2 0 8 1934.74 17.00
2 0 8 1974.95 22.69
-2 0 8 1974.12 20.45
2 0 -8 1927.79 11.80
-2 0 -9 312.30 10.00
2 0 -9 301.24 9.49
2 0 -9 309.07 9.38
-2 0 9 316.40 10.74
2 0 9 306.87 10.84
-2 0 9 309.76 7.43
2 0 9 317.35 9.55
-2 0 9 319.74 7.44
-2 0 9 310.86 8.60
-2 0 -10 127.70 6.89
2 0 -10 128.88 6.71
-2 0 10 133.93 7.52
2 0 10 131.64 7.45
2 0 -10 135.01 6.72
-2 0 -10 142.56 6.39
-2 0 10 139.21 5.06
-2 0 10 140.47 5.39
2 0 10 138.74 6.66
-2 0 10 136.56 6.05
2 0 -11 272.97 10.33
-2 0 -11 270.40 10.85
-2 0 11 289.94 11.58
2 0 11 276.12 11.41
2 0 -11 260.24 9.91
-2 0 -11 293.00 9.78
2 0 11 275.82 9.77
-2 0 11 287.30 9.16
-2 0 -12 677.44 17.78
2 0 12 680.66 18.40
2 0 -12 670.67 17.04
2 0 12 682.81 18.70
-2 0 -12 717.84 16.08
-2 0 12 694.76 18.66
2 0 -12 690.78 17.14
2 0 12 726.43 16.51
-2 0 12 701.72 15.00
-2 0 13 437.29 15.48
2 0 -13 446.55 14.77
-2 0 -13 461.14 13.60
-2 0 -13 448.96 15.37
2 0 -13 442.06 14.74
2 0 13 439.38 15.51
-2 0 13 473.52 12.94
2 0 14 326.73 13.98
-2 0 14 299.32 13.43
2 0 -14 313.02 13.16
-2 0 -14 307.01 13.38
-2 0 14 314.22 13.63
-2 0 -14 311.69 11.85
2 0 15 132.13 9.29
-2 0 15 138.60 9.78
-2 0 -15 144.05 9.77
2 0 -15 145.69 9.69
2 0 -16 262.63 13.54
-2 0 -16 251.68 13.62
2 0 16 255.73 13.38
-2 0 16 262.40 13.64
-2 0 -16 277.39 13.95
3 0 0 1.33 0.23
-3 0 0 2.12 0.58
3 0 0 0.56 0.34
-3 0 0 0.75 0.39
3 0 0 1.45 0.48
-3 0 1 3.54 0.82
3 0 1 4.50 0.58
-3 0 -1 5.21 0.78
-3 0 1 4.85 0.43
3 0 -1 6.30 0.91
-3 0 1 2.75 0.64
3 0 1 5.90 1.06
3 0 1 4.77 0.74
-3 0 -1 4.64 0.77
3 0 -1 7.94 1.34
3 0 2 1.71 0.53
-3 0 -2 1.49 0.52
3 0 2 1.73 0.62
3 0 -2 3.08 0.92
-3 0 -2 1.60 0.55
-3 0 3 0.35 0.45
3 0 -3 0.65 0.49
-3 0 3 1.24 0.56
-3 0 -3 0.58 0.51
3 0 3 0.23 0.59
3 0 3 0.79 0.64
-3 0 -3 1.10 0.59
3 0 -4 1.16 0.57
3 0 -4 0.11 0.63
-3 0 4 0.35 0.57
-3 0 -4 0.09 0.54
-3 0 4 -0.14 0.50
3 0 4 0.75 0.77
3 0 4 0.57 0.68
-3 0 -4 -1.13 0.90
3 0 -5 0.67 0.74
3 0 -5 0.35 0.60
3 0 5 0.29 0.89
-3 0 -5 0.33 0.51
-3 0 5 -1.47 0.90
3 0 5 1.31 0.84
-3 0 -5 0.36 0.75
-3 0 5 0.11 0.56
3 0 -6 0.20 0.79
3 0 -6 0.32 0.52
-3 0 -6 5.18 1.40
-3 0 -6 2.28 1.35
3 0 6 3.72 1.30
-3 0 6 0.02 0.81
-3 0 6 0.38 0.39
3 0 6 1.98 1.04
-3 0 6 3.30 1.20
-3 0 -6 3.66 1.27
3 0 -7 -0.74 0.84
-3 0 -7 -0.30 1.00
3 0 -7 0.06 0.66
-3 0 -7 0.52 0.70
3 0 -7 0.21 0.72
3 0 7 0.43 1.01
-3 0 7 0.49 1.04
3 0 7 0.02 0.76
-3 0 7 -0.06 0.41
-3 0 7 -0.63 0.88
-3 0 -8 -1.83 1.39
3 0 -8 -0.30 0.94
-3 0 -8 0.25 0.86
3 0 8 1.42 1.38
3 0 -8 1.22 1.04
-3 0 8 -0.79 0.98
-3 0 8 0.19 0.53
3 0 8 0.19 1.13
-3 0 8 -1.16 1.17
-3 0 -9 -0.07 1.18
-3 0 -9 0.83 0.81
-3 0 9 1.33 1.19
3 0 -9 0.63 1.17
3 0 9 -0.33 1.36
3 0 9 0.37 0.94
-3 0 9 0.62 0.75
-3 0 9 0.41 0.82
3 0 -10 1.27 1.27
-3 0 -10 -0.19 1.23
-3 0 -10 -0.48 0.84
3 0 -10 0.44 1.23
-3 0 10 -0.51 1.22
3 0 10 -1.37 1.47
3 0 10 1.47 0.86
-3 0 10 0.68 0.81
3 0 11 0.72 1.22
-3 0 -11 -2.98 1.80
3 0 -11 1.03 1.50
3 0 -11 -0.57 1.16
3 0 11 -2.88 1.98
-3 0 -11 2.58 1.42
-3 0 11 -1.52 1.11
3 0 11 -1.81 1.65
-3 0 11 -0.31 0.62
-3 0 11 0.44 0.92
3 0 12 1.07 1.23
3 0 -12 0.28 1.38
-3 0 -12 2.26 1.74
-3 0 12 0.70 1.13
3 0 -12 -0.38 1.27
-3 0 -12 0.97 1.55
3 0 12 -0.06 0.93
-3 0 12 2.09 1.20
3 0 13 0.04 1.46
-3 0 -13 -1.51 1.91
3 0 -13 1.18 1.56
3 0 -13 3.23 2.11
-3 0 13 -3.72 2.21
-3 0 -13 1.52 1.18
3 0 13 -0.12 1.17
-3 0 -13 0.94 1.93
-3 0 13 0.84 1.07
-3 0 14 -1.74 2.00
3 0 -14 -1.32 1.79
3 0 -14 0.46 1.57
3 0 14 -1.50 2.14
-3 0 14 -0.18 1.53
-3 0 14 2.85 1.86
-3 0 -14 0.27 1.94
-3 0 15 2.04 1.98
3 0 -15 2.83 2.20
3 0 15 2.66 2.01
-3 0 -15 1.95 1.74
3 0 -16 -0.89 2.08
-3 0 16 -0.69 1.44
3 0 16 0.78 1.48
-3 0 -16 2.60 2.62
4 0 0 69.77 1.48
-4 0 0 70.34 2.89
4 0 0 68.29 2.70
-4 0 0 69.13 2.79
4 0 0 74.21 2.90
4 0 1 5590.19 17.54
-4 0 1 5665.71 13.46
-4 0 -1 5419.75 24.85
4 0 1 5555.73 24.61
-4 0 -1 5619.01 25.22
-4 0 1 5731.73 24.89
4 0 -1 5578.97 24.53
4 0 -1 5575.90 28.38
-4 0 1 5530.84 26.11
4 0 1 5693.47 21.50
4 0 2 115.59 3.26
-4 0 -2 117.46 3.63
-4 0 2 122.50 2.67
-4 0 -2 116.04 3.93
4 0 2 120.95 4.63
4 0 -2 119.63 3.78
-4 0 2 114.99 4.04
4 0 3 43.36 2.38
4 0 -3 48.43 2.64
-4 0 -3 47.32 2.45
-4 0 3 43.69 2.06
-4 0 -3 47.68 2.74
4 0 3 44.76 3.03
4 0 -3 46.89 2.54
-4 0 3 43.03 2.66
4 0 4 18.49 1.81
4 0 -4 18.18 1.81
4 0 4 17.59 1.85
-4 0 4 18.32 1.71
-4 0 -4 20.00 1.68
4 0 4 17.99 2.09
-4 0 -4 21.04 1.99
-4 0 4 23.80 2.07
4 0 -5 3858.06 26.78
4 0 -5 3868.07 22.47
4 0 5 3799.69 27.86
-4 0 5 3848.96 26.83
4 0 5 3889.67 29.47
-4 0 -5 3871.79 23.83
-4 0 -5 3863.95 27.76
4 0 5 3831.35 30.33
-4 0 5 3894.71 27.15
4 0 -6 82.91 3.59
4 0 -6 79.52 4.14
4 0 6 83.02 4.73
-4 0 -6 83.67 3.82
-4 0 6 83.03 4.38
4 0 6 85.23 4.81
-4 0 -6 80.25 4.44
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8 -9 -4 2.69 2.49
-8 -9 4 -0.25 1.97
-8 -9 -4 4.43 2.81
-8 9 4 2.65 2.25
8 -9 4 4.04 2.11
-8 9 4 0.47 1.57
8 -9 -4 -1.13 1.67
8 9 4 -1.56 1.76
8 -9 5 0.72 1.78
-9 -9 0 2.26 1.99
-9 -9 0 3.60 2.25
9 -9 0 2.48 2.00
9 9 0 6.40 3.01
-9 -9 1 3.21 2.45
-9 -9 -1 2.61 2.25
-9 -9 1 7.03 3.46
-9 -9 -1 4.71 2.91
9 -9 1 -0.20 2.10
9 -9 -1 -0.84 1.83
9 9 1 5.41 2.67
9 -9 -2 39.66 5.29
-9 -9 2 47.05 5.87
-9 -9 -2 50.95 6.53
-9 9 2 49.67 5.79
9 9 2 39.31 5.53
-9 -9 3 2.58 2.22
-9 9 3 5.66 2.65
9 9 3 3.39 1.90
9 -9 4 13.32 3.19
9 9 4 12.13 2.95
-10 9 1 1.43 1.84
0 -10 0 328.45 14.78
0 10 0 344.47 14.48
0 -10 1 1.84 1.97
0 -10 -1 0.52 1.38
0 10 1 0.91 1.87
0 10 -1 0.76 1.51
0 -10 2 140.08 9.87
0 -10 -2 144.34 9.78
0 10 2 138.89 9.11
0 10 -2 135.54 9.15
0 -10 3 1.23 1.82
0 -10 -3 0.83 1.35
0 10 3 -0.87 1.43
0 10 -3 0.48 1.82
0 -10 4 454.24 18.11
0 10 4 444.14 15.74
0 10 -4 464.74 17.24
1 -10 0 2.85 1.96
-1 -10 0 2.19 2.26
-1 10 0 -0.03 1.74
1 10 0 3.26 2.11
1 -10 1 76.36 7.28
-1 -10 1 76.81 7.49
1 -10 -1 80.85 7.21
-1 -10 -1 66.27 6.70
-1 10 1 82.30 7.07
-1 10 -1 81.49 7.18
1 10 1 77.96 7.06
1 10 -1 76.10 7.02
1 -10 2 45.61 5.74
-1 -10 2 42.78 5.61
1 -10 -2 34.68 4.80
-1 -10 -2 40.63 5.35
-1 10 -2 47.54 5.88
-1 10 2 44.13 5.21
1 10 2 44.65 5.30
1 10 -2 40.64 5.51
1 -10 3 118.22 9.17
-1 -10 3 112.10 9.06
1 -10 -3 109.32 8.41
-1 -10 -3 110.75 8.82
-1 10 3 106.81 7.93
-1 10 -3 125.52 9.05
1 10 3 118.42 8.26
1 10 -3 120.16 8.81
1 -10 4 35.45 5.41
-1 -10 4 39.46 5.65
-1 10 4 31.19 4.28
1 10 4 31.94 4.42
-1 -10 -6 5.22 2.00
2 -10 0 43.38 5.52
-2 -10 0 46.87 5.71
-2 10 0 53.63 5.86
2 10 0 45.43 5.54
-2 -10 1 52.57 6.10
-2 -10 -1 44.97 5.74
2 -10 1 48.67 5.90
2 -10 -1 54.97 5.98
-2 10 -1 49.15 5.66
2 10 1 51.13 5.81
2 10 -1 53.91 5.93
-2 10 1 46.89 5.47
2 -10 2 239.26 12.75
-2 -10 2 240.31 13.07
2 -10 -2 226.66 11.92
-2 -10 -2 249.34 13.03
-2 10 2 242.43 12.03
-2 10 -2 254.08 12.56
2 10 2 260.08 12.40
2 10 -2 249.63 12.64
2 -10 3 240.84 13.02
-2 -10 3 252.44 13.51
2 -10 -3 212.05 11.46
-2 10 3 246.54 12.01
-2 10 -3 254.52 12.62
2 10 3 237.28 11.85
2 10 -3 249.77 12.78
2 -10 4 178.54 11.44
2 -10 -4 149.06 9.76
-2 10 4 163.01 9.77
2 10 4 177.43 10.13
-2 -10 -5 62.46 7.07
2 -10 5 72.86 7.56
-2 -10 -6 119.19 9.91
3 -10 0 105.51 8.34
-3 -10 0 110.29 9.02
-3 10 0 114.60 8.49
3 10 0 114.27 8.55
3 -10 1 1.42 1.50
3 -10 -1 2.63 1.62
-3 -10 1 2.84 2.40
-3 -10 -1 4.24 2.44
-3 10 1 3.32 2.11
-3 10 -1 1.08 1.75
3 10 1 4.13 2.17
3 10 -1 3.23 1.81
3 -10 2 56.00 6.27
-3 -10 2 59.43 6.64
3 -10 -2 56.61 6.07
-3 -10 -2 56.62 6.57
-3 10 2 60.65 6.20
-3 10 -2 62.48 6.47
3 10 2 61.61 6.18
3 10 -2 62.57 6.57
3 -10 3 100.86 8.43
-3 -10 3 98.78 8.67
-3 10 3 98.36 7.76
3 10 3 110.27 8.09
-3 -10 -4 103.37 8.67
3 -10 4 111.70 9.03
3 -10 -4 99.47 7.92
-3 10 4 108.88 8.08
3 10 4 103.57 7.77
3 -10 5 25.55 4.61
-3 -10 -5 28.05 4.99
3 -10 -5 23.83 4.20
-4 -10 0 11.78 3.22
-4 10 0 8.69 2.53
4 10 0 11.35 3.02
-4 -10 1 248.51 13.47
-4 -10 -1 237.82 13.23
-4 10 1 223.27 11.91
-4 10 -1 231.78 12.12
4 10 1 244.62 12.46
4 10 -1 251.09 12.77
4 -10 2 5.38 2.28
-4 10 2 4.99 2.13
4 10 2 6.14 2.38
4 -10 3 201.22 11.80
4 -10 3 210.79 11.89
4 -10 -3 207.65 11.92
4 10 3 212.18 11.40
-4 10 3 210.69 11.38
4 -10 -4 4.85 2.03
4 -10 4 1.96 2.17
-4 -10 -4 4.47 2.90
4 -10 4 4.38 2.26
-4 10 4 0.94 1.71
4 10 4 3.05 2.06
-4 -10 -5 418.34 18.19
4 -10 5 420.79 17.72
5 10 0 74.82 7.09
-5 10 1 1.75 1.48
5 10 1 0.47 2.11
5 -10 2 117.45 8.80
5 10 2 109.09 8.46
5 -10 -2 105.54 8.77
-5 10 2 102.05 8.16
5 -10 -3 16.17 3.65
-5 -10 -3 9.85 3.21
5 -10 3 12.37 3.43
-5 10 3 7.34 2.46
5 -10 -3 12.94 3.51
5 10 3 9.28 2.54
-5 -10 -4 111.88 9.51
5 -10 -4 106.55 8.53
5 -10 -4 116.02 9.14
5 10 4 121.28 8.61
-5 10 4 112.30 8.45
-6 -10 -2 102.06 8.90
6 -10 -3 173.80 11.01
6 -10 3 194.19 11.49
-7 -10 -1 81.90 8.06
0 0 0 0.00 0.00
TITL xk028 in Pbcm
REM Pbcm (#57, found as Pcmb in a-cb setting)
CELL 0.71073 7.218928 12.378615 11.496882 90.0000 89.9867 90.0000
ZERR 1.00 0.000169 0.000333 0.000277 0.0000 0.0021 0.0000
LATT 1
SYMM -x,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x,-y+1/2,-z
SFAC H O F S Ge
UNIT 1.00 16.00 48.00 1.00 8.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 28414
_shelx_res_file
;
TITL shelxt_a.res in Pca2(1)
shelx.res
created by SHELXL-2018/3 at 20:00:28 on 12-Apr-2024
CELL 0.71073 12.3786 7.2189 11.4969 90.000 90.000 90.000
ZERR 8.00 0.0003 0.0002 0.0003 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, 1/2 + Z
SYMM 1/2 + X, - Y, Z
SYMM 1/2 - X, Y, 1/2 + Z
SFAC F GE NA H
UNIT 56 8 8 16
MERG 2
OMIT 0 1 0
OMIT 1 1 0
TWIN
SHEL1000 0.7
FMAP 2
PLAN 20
SIZE 0.196 0.270 0.388
ACTA
BOND
CONF
LIST 4
L.S. 10
TEMP -156.00
WGHT 0.021000 0.119100
BASF 0.48153
FVAR 0.29258
GE2 2 0.556135 0.759386 0.495759 11.00000 0.00698 0.00612 =
0.00660 -0.00005 0.00006 0.00019
GE1 2 0.556785 0.259389 0.501213 11.00000 0.00725 0.00598 =
0.00729 0.00057 -0.00050 -0.00031
NA1 3 0.704060 0.238079 0.799338 11.00000 0.01394 0.01405 =
0.01029 -0.00118 -0.00113 0.00124
NA2 3 0.707704 0.740183 0.206262 11.00000 0.01744 0.01166 =
0.01207 0.00045 0.00307 0.00092
F13 1 0.691029 0.428692 0.142901 11.00000 0.01717 0.01659 =
0.01764 -0.00196 0.00035 -0.00167
F4 1 0.418875 0.218177 0.532418 11.00000 0.00943 0.01694 =
0.01607 0.00023 0.00175 -0.00270
F3 1 0.591896 0.207606 0.644167 11.00000 0.01704 0.01337 =
0.00891 0.00102 -0.00288 -0.00210
F8 1 0.514400 0.825742 0.636554 11.00000 0.01761 0.01206 =
0.00855 -0.00080 0.00325 0.00175
F2 1 0.694275 0.300891 0.467151 11.00000 0.01066 0.01712 =
0.01385 -0.00082 0.00249 -0.00063
F14 1 0.663265 1.054356 0.202820 11.00000 0.01659 0.01369 =
0.02695 -0.00028 -0.01084 0.00322
F1 1 0.572511 0.011769 0.454923 11.00000 0.02150 0.00592 =
0.01121 0.00090 0.00086 0.00004
F6 1 0.539563 0.508303 0.542623 11.00000 0.02138 0.00616 =
0.01409 0.00064 0.00441 0.00102
F5 1 0.523206 0.312931 0.357190 11.00000 0.01670 0.01386 =
0.00952 0.00205 -0.00202 -0.00030
F12 1 0.651583 0.548790 0.791808 11.00000 0.02007 0.01485 =
0.02595 -0.00163 0.00826 0.00198
F9 1 0.596739 0.694588 0.357087 11.00000 0.02218 0.01235 =
0.00862 -0.00232 0.00381 -0.00188
F7 1 0.690074 0.756439 0.544581 11.00000 0.00773 0.02013 =
0.01601 0.00194 -0.00251 0.00020
F10 1 0.421529 0.763649 0.450668 11.00000 0.00984 0.01877 =
0.01994 0.00062 -0.00457 0.00050
F11 1 0.691293 -0.075658 0.854936 11.00000 0.02272 0.01470 =
0.01504 0.00414 0.00577 0.00001
H4 4 0.605050 1.089644 0.187840 11.00000 0.00392
H1 4 0.679334 -0.106307 0.905458 11.00000 0.01990
H3 4 0.734452 0.442253 0.110045 11.00000 0.12701
H2 4 0.583380 0.506200 0.769834 11.00000 0.20592
HKLF 4
REM shelxt_a.res in Pca2(1)
REM wR2 = 0.0412, GooF = S = 1.063, Restrained GooF = 1.063 for all data
REM R1 = 0.0158 for 2948 Fo > 4sig(Fo) and 0.0180 for all 3147 data
REM 180 parameters refined using 1 restraints
END
WGHT 0.0210 0.1192
REM Highest difference peak 0.345, deepest hole -0.415, 1-sigma level 0.069
Q1 1 0.6325 0.3112 0.4651 11.00000 0.05 0.34
Q2 1 0.6279 0.8126 0.5448 11.00000 0.05 0.33
Q3 1 0.4902 0.7571 0.4599 11.00000 0.05 0.31
Q4 1 0.6383 0.7132 0.5236 11.00000 0.05 0.29
Q5 1 0.4855 0.2226 0.5551 11.00000 0.05 0.28
Q6 1 0.7187 0.3561 0.0797 11.00000 0.05 0.27
Q7 1 0.4935 0.2719 0.5432 11.00000 0.05 0.27
Q8 1 0.5668 -0.0929 0.4959 11.00000 0.05 0.27
Q9 1 0.5552 0.4057 0.5025 11.00000 0.05 0.27
Q10 1 0.6205 0.2775 0.5402 11.00000 0.05 0.26
Q11 1 0.4710 0.2172 0.4957 11.00000 0.05 0.25
Q12 1 0.5819 0.5990 0.8092 11.00000 0.05 0.25
Q13 1 0.6183 0.7606 0.4552 11.00000 0.05 0.24
Q14 1 0.5552 0.6219 0.5048 11.00000 0.05 0.24
Q15 1 0.5039 0.3269 0.4348 11.00000 0.05 0.23
Q16 1 0.4892 0.8309 0.5815 11.00000 0.05 0.23
Q17 1 0.5660 0.7150 0.4069 11.00000 0.05 0.22
Q18 1 0.5611 0.2144 0.5924 11.00000 0.05 0.22
Q19 1 0.4688 0.8594 0.4048 11.00000 0.05 0.22
Q20 1 0.5495 0.8020 0.5983 11.00000 0.05 0.21
;
_shelx_res_checksum 71952
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge Ge2 0.55613(2) 0.75939(3) 0.49576(2) 0.00657(7) Uani d 1 . .
Ge Ge1 0.55679(2) 0.25939(3) 0.50121(2) 0.00684(7) Uani d 1 . .
Na Na1 0.70406(10) 0.23808(15) 0.79934(17) 0.0128(3) Uani d 1 . .
Na Na2 0.70770(11) 0.74018(16) 0.20626(17) 0.0137(3) Uani d 1 . .
F F13 0.69103(15) 0.4287(3) 0.1429(2) 0.0171(4) Uani d 1 . .
F F4 0.41887(15) 0.2182(2) 0.5324(2) 0.0141(4) Uani d 1 . .
F F3 0.59190(16) 0.2076(2) 0.64417(18) 0.0131(4) Uani d 1 . .
F F8 0.51440(13) 0.8257(2) 0.63655(17) 0.0127(3) Uani d 1 . .
F F2 0.69427(13) 0.3009(2) 0.4672(2) 0.0139(4) Uani d 1 . .
F F14 0.66327(16) 1.0544(3) 0.2028(2) 0.0191(4) Uani d 1 . .
F F1 0.57251(14) 0.01177(19) 0.4549(2) 0.0129(3) Uani d 1 . .
F F6 0.53956(13) 0.5083(2) 0.5426(2) 0.0139(4) Uani d 1 . .
F F5 0.52321(14) 0.3129(2) 0.35719(18) 0.0134(3) Uani d 1 . .
F F12 0.65158(16) 0.5488(2) 0.7918(2) 0.0203(4) Uani d 1 . .
F F9 0.59674(15) 0.6946(2) 0.35709(18) 0.0144(4) Uani d 1 . .
F F7 0.69007(15) 0.7564(2) 0.5446(2) 0.0146(4) Uani d 1 . .
F F10 0.42153(16) 0.7636(2) 0.4507(2) 0.0162(4) Uani d 1 . .
F F11 0.69129(15) -0.0757(3) 0.8549(2) 0.0175(4) Uani d 1 . .
H H4 0.605(3) 1.090(4) 0.188(3) 0.004(7) Uiso d 1 . .
H H1 0.679(3) -0.106(5) 0.905(4) 0.020(11) Uiso d 1 . .
H H3 0.734(6) 0.442(8) 0.110(8) 0.13(3) Uiso d 1 . .
H H2 0.583(7) 0.506(10) 0.770(8) 0.21(4) Uiso d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ge2 0.00698(14) 0.00612(12) 0.00660(16) 0.00019(7) 0.00006(14) -0.00005(16)
Ge1 0.00725(14) 0.00598(13) 0.00729(17) -0.00031(7) -0.00050(14) 0.00057(16)
Na1 0.0139(6) 0.0141(6) 0.0103(7) 0.0012(4) -0.0011(5) -0.0012(5)
Na2 0.0174(7) 0.0117(6) 0.0121(7) 0.0009(4) 0.0031(6) 0.0005(5)
F13 0.0172(10) 0.0166(10) 0.0176(12) -0.0017(7) 0.0004(7) -0.0020(9)
F4 0.0094(8) 0.0169(7) 0.0161(9) -0.0027(6) 0.0017(7) 0.0002(7)
F3 0.0170(9) 0.0134(8) 0.0089(9) -0.0021(7) -0.0029(7) 0.0010(7)
F8 0.0176(9) 0.0121(8) 0.0086(8) 0.0018(7) 0.0032(7) -0.0008(7)
F2 0.0107(8) 0.0171(8) 0.0139(9) -0.0006(6) 0.0025(6) -0.0008(8)
F14 0.0166(9) 0.0137(8) 0.0270(11) 0.0032(7) -0.0108(8) -0.0003(8)
F1 0.0215(8) 0.0059(7) 0.0112(8) 0.0000(5) 0.0009(8) 0.0009(6)
F6 0.0214(9) 0.0062(7) 0.0141(9) 0.0010(5) 0.0044(8) 0.0006(6)
F5 0.0167(9) 0.0139(8) 0.0095(8) -0.0003(7) -0.0020(7) 0.0021(7)
F12 0.0201(10) 0.0148(8) 0.0260(11) 0.0020(7) 0.0083(8) -0.0016(9)
F9 0.0222(10) 0.0124(7) 0.0086(9) -0.0019(7) 0.0038(7) -0.0023(7)
F7 0.0077(8) 0.0201(9) 0.0160(9) 0.0002(5) -0.0025(6) 0.0019(7)
F10 0.0098(8) 0.0188(8) 0.0199(9) 0.0005(6) -0.0046(7) 0.0006(8)
F11 0.0227(10) 0.0147(9) 0.0150(12) 0.0000(7) 0.0058(7) 0.0041(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F9 Ge2 F10 . . 90.48(11) ?
F9 Ge2 F7 . . 90.97(11) ?
F10 Ge2 F7 . . 178.54(14) ?
F9 Ge2 F8 . . 179.78(10) ?
F10 Ge2 F8 . . 89.32(10) ?
F7 Ge2 F8 . . 89.22(11) ?
F9 Ge2 F1 . 1_565 90.03(10) ?
F10 Ge2 F1 . 1_565 90.66(8) ?
F7 Ge2 F1 . 1_565 89.42(8) ?
F8 Ge2 F1 . 1_565 89.86(9) ?
F9 Ge2 F6 . . 91.98(9) ?
F10 Ge2 F6 . . 89.88(8) ?
F7 Ge2 F6 . . 89.98(8) ?
F8 Ge2 F6 . . 88.12(10) ?
F1 Ge2 F6 1_565 . 177.91(14) ?
F3 Ge1 F5 . . 179.21(10) ?
F3 Ge1 F4 . . 90.76(10) ?
F5 Ge1 F4 . . 89.99(9) ?
F3 Ge1 F2 . . 90.30(10) ?
F5 Ge1 F2 . . 88.95(10) ?
F4 Ge1 F2 . . 178.92(13) ?
F3 Ge1 F6 . . 89.68(10) ?
F5 Ge1 F6 . . 90.09(9) ?
F4 Ge1 F6 . . 90.00(8) ?
F2 Ge1 F6 . . 90.19(8) ?
F3 Ge1 F1 . . 92.14(9) ?
F5 Ge1 F1 . . 88.09(10) ?
F4 Ge1 F1 . . 89.85(8) ?
F2 Ge1 F1 . . 89.93(8) ?
F6 Ge1 F1 . . 178.17(14) ?
F3 Na1 F10 . 2_665 100.25(9) ?
F3 Na1 F12 . . 83.91(9) ?
F10 Na1 F12 2_665 . 81.23(8) ?
F3 Na1 F2 . 4_655 172.69(8) ?
F10 Na1 F2 2_665 4_655 75.25(9) ?
F12 Na1 F2 . 4_655 89.66(9) ?
F3 Na1 F11 . . 94.53(8) ?
F10 Na1 F11 2_665 . 75.41(8) ?
F12 Na1 F11 . . 155.94(10) ?
F2 Na1 F11 4_655 . 89.92(9) ?
F3 Na1 F14 . 4_645 90.09(9) ?
F10 Na1 F14 2_665 4_645 143.40(9) ?
F12 Na1 F14 . 4_645 135.07(11) ?
F2 Na1 F14 4_655 4_645 96.93(8) ?
F11 Na1 F14 . 4_645 68.79(8) ?
F3 Na1 F13 . 4_655 79.28(8) ?
F10 Na1 F13 2_665 4_655 148.00(8) ?
F12 Na1 F13 . 4_655 66.85(8) ?
F2 Na1 F13 4_655 4_655 101.40(8) ?
F11 Na1 F13 . 4_655 136.57(10) ?
F14 Na1 F13 4_645 4_655 68.28(8) ?
F3 Na1 Na2 . 4_645 82.34(6) ?
F10 Na1 Na2 2_665 4_645 112.69(6) ?
F12 Na1 Na2 . 4_645 161.96(8) ?
F2 Na1 Na2 4_655 4_645 104.65(5) ?
F11 Na1 Na2 . 4_645 37.76(7) ?
F14 Na1 Na2 4_645 4_645 33.72(5) ?
F13 Na1 Na2 4_655 4_645 99.04(6) ?
F3 Na1 Na2 . 4_655 92.60(6) ?
F10 Na1 Na2 2_665 4_655 113.13(6) ?
F12 Na1 Na2 . 4_655 35.19(6) ?
F2 Na1 Na2 4_655 4_655 84.07(6) ?
F11 Na1 Na2 . 4_655 167.70(6) ?
F14 Na1 Na2 4_645 4_655 101.22(6) ?
F13 Na1 Na2 4_655 4_655 35.79(5) ?
Na2 Na1 Na2 4_645 4_655 134.08(4) ?
F9 Na2 F7 . 4_654 173.15(9) ?
F9 Na2 F14 . . 90.65(9) ?
F7 Na2 F14 4_654 . 93.89(9) ?
F9 Na2 F13 . . 92.59(8) ?
F7 Na2 F13 4_654 . 81.07(9) ?
F14 Na2 F13 . . 153.53(11) ?
F9 Na2 F12 . 4_654 92.45(9) ?
F7 Na2 F12 4_654 4_654 87.76(9) ?
F14 Na2 F12 . 4_654 136.71(10) ?
F13 Na2 F12 . 4_654 69.39(8) ?
F9 Na2 F11 . 4_664 81.68(9) ?
F7 Na2 F11 4_654 4_664 104.81(9) ?
F14 Na2 F11 . 4_664 67.22(8) ?
F13 Na2 F11 . 4_664 139.22(10) ?
F12 Na2 F11 4_654 4_664 70.57(8) ?
F9 Na2 F4 . 2_664 104.30(9) ?
F7 Na2 F4 4_654 2_664 72.12(9) ?
F14 Na2 F4 . 2_664 74.23(8) ?
F13 Na2 F4 . 2_664 79.52(8) ?
F12 Na2 F4 4_654 2_664 145.28(9) ?
F11 Na2 F4 4_664 2_664 141.09(8) ?
F9 Na2 Na1 . 4_664 95.44(6) ?
F7 Na2 Na1 4_654 4_664 91.21(6) ?
F14 Na2 Na1 . 4_664 34.56(6) ?
F13 Na2 Na1 . 4_664 168.67(7) ?
F12 Na2 Na1 4_654 4_664 102.23(6) ?
F11 Na2 Na1 4_664 4_664 35.28(5) ?
F4 Na2 Na1 2_664 4_664 106.10(5) ?
F9 Na2 Na1 . 4_654 79.86(6) ?
F7 Na2 Na1 4_654 4_654 96.69(6) ?
F14 Na2 Na1 . 4_654 164.87(8) ?
F13 Na2 Na1 . 4_654 40.05(7) ?
F12 Na2 Na1 4_654 4_654 33.63(5) ?
F11 Na2 Na1 4_664 4_654 99.50(6) ?
F4 Na2 Na1 2_664 4_654 119.41(6) ?
Na1 Na2 Na1 4_664 4_654 134.08(4) ?
Na2 F13 Na1 . 4_654 104.17(10) ?
Ge1 F4 Na2 . 2_665 136.86(11) ?
Ge1 F3 Na1 . . 150.86(11) ?
Ge1 F2 Na1 . 4_654 131.60(11) ?
Na2 F14 Na1 . 4_664 111.73(10) ?
Ge1 F1 Ge2 . 1_545 146.75(14) ?
Ge1 F6 Ge2 . . 146.18(14) ?
Na1 F12 Na2 . 4_655 111.18(9) ?
Ge2 F9 Na2 . . 148.24(11) ?
Ge2 F7 Na2 . 4_655 142.90(14) ?
Ge2 F10 Na1 . 2_664 149.04(14) ?
Na1 F11 Na2 . 4_645 106.96(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge2 F9 . 1.736(2) ?
Ge2 F10 . 1.745(2) ?
Ge2 F7 . 1.751(2) ?
Ge2 F8 . 1.765(2) ?
Ge2 F1 1_565 1.8923(15) ?
Ge2 F6 . 1.9020(16) ?
Ge1 F3 . 1.741(2) ?
Ge1 F5 . 1.750(2) ?
Ge1 F4 . 1.770(2) ?
Ge1 F2 . 1.7719(17) ?
Ge1 F6 . 1.8711(15) ?
Ge1 F1 . 1.8752(15) ?
Na1 F3 . 2.271(2) ?
Na1 F10 2_665 2.333(3) ?
Na1 F12 . 2.337(2) ?
Na1 F2 4_655 2.348(3) ?
Na1 F11 . 2.359(2) ?
Na1 F14 4_645 2.385(2) ?
Na1 F13 4_655 2.610(3) ?
Na1 Na2 4_645 3.9060(19) ?
Na1 Na2 4_655 3.9340(19) ?
Na2 F9 . 2.236(2) ?
Na2 F7 4_654 2.252(3) ?
Na2 F14 . 2.334(2) ?
Na2 F13 . 2.373(2) ?
Na2 F12 4_654 2.431(2) ?
Na2 F11 4_664 2.500(3) ?
Na2 F4 2_664 2.557(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F3 Ge1 F4 Na2 . . . 2_665 33.60(14) ?
F5 Ge1 F4 Na2 . . . 2_665 -146.17(14) ?
F6 Ge1 F4 Na2 . . . 2_665 -56.08(15) ?
F1 Ge1 F4 Na2 . . . 2_665 125.74(14) ?
F4 Ge1 F3 Na1 . . . . -153.3(2) ?
F2 Ge1 F3 Na1 . . . . 26.8(2) ?
F6 Ge1 F3 Na1 . . . . -63.4(2) ?
F1 Ge1 F3 Na1 . . . . 116.8(2) ?
F3 Ge1 F2 Na1 . . . 4_654 142.99(14) ?
F5 Ge1 F2 Na1 . . . 4_654 -37.24(13) ?
F6 Ge1 F2 Na1 . . . 4_654 -127.33(14) ?
F1 Ge1 F2 Na1 . . . 4_654 50.85(15) ?
F3 Ge1 F1 Ge2 . . . 1_545 35.6(2) ?
F5 Ge1 F1 Ge2 . . . 1_545 -145.1(2) ?
F4 Ge1 F1 Ge2 . . . 1_545 -55.1(2) ?
F2 Ge1 F1 Ge2 . . . 1_545 125.9(2) ?
F3 Ge1 F6 Ge2 . . . . 143.9(2) ?
F5 Ge1 F6 Ge2 . . . . -35.32(19) ?
F4 Ge1 F6 Ge2 . . . . -125.31(19) ?
F2 Ge1 F6 Ge2 . . . . 53.6(2) ?
F10 Ge2 F9 Na2 . . . . 131.1(2) ?
F7 Ge2 F9 Na2 . . . . -48.9(2) ?
F1 Ge2 F9 Na2 1_565 . . . 40.5(2) ?
F6 Ge2 F9 Na2 . . . . -139.0(2) ?
F9 Ge2 F7 Na2 . . . 4_655 -160.32(16) ?
F8 Ge2 F7 Na2 . . . 4_655 19.79(16) ?
F1 Ge2 F7 Na2 1_565 . . 4_655 109.66(17) ?
F6 Ge2 F7 Na2 . . . 4_655 -68.33(17) ?
F9 Ge2 F10 Na1 . . . 2_664 -13.35(18) ?
F8 Ge2 F10 Na1 . . . 2_664 166.55(18) ?
F1 Ge2 F10 Na1 1_565 . . 2_664 76.69(19) ?
F6 Ge2 F10 Na1 . . . 2_664 -105.33(19) ?