#------------------------------------------------------------------------------
#$Date: 2024-04-04 04:07:16 +0300 (Thu, 04 Apr 2024) $
#$Revision: 290776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248379.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_7248379
loop_
_publ_author_name
'Grahlow, Fabian'
'Strauß, Fabian'
'Scheele, Marcus'
'Ströbele, Markus'
'Carta, Alberto'
'Weber, Sophie F.'
'Kroeker, Scott'
'Romao, Carl P.'
'Meyer, H-Jürgen'
_publ_section_title
;
Electronic structure and transport in the potential Luttinger liquids
CsNb3Br7S and RbNb3Br7S.
;
_journal_name_full 'Physical chemistry chemical physics : PCCP'
_journal_paper_doi 10.1039/d4cp00293h
_journal_year 2024
_chemical_formula_moiety 'Br7 Nb3 S, (Cs)'
_chemical_formula_sum 'Br7 Cs Nb3 S'
_chemical_formula_weight 1003.07
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_date 2020-06-05
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2020-12-07 deposited with the CCDC. 2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 98.203(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.8515(2)
_cell_length_b 18.7974(4)
_cell_length_c 7.05440(10)
_cell_measurement_reflns_used 24498
_cell_measurement_temperature 100.00(11)
_cell_measurement_theta_max 79.7720
_cell_measurement_theta_min 4.4850
_cell_volume 1292.99(4)
_computing_cell_refinement 'CrysAlisPro 1.171.41.65a (Rigaku OD, 2020)'
_computing_data_collection 'CrysAlisPro 1.171.41.65a (Rigaku OD, 2020)'
_computing_data_reduction 'CrysAlisPro 1.171.41.65a (Rigaku OD, 2020)'
_computing_molecular_graphics 'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.00(11)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -4.00 30.00 0.50 0.53 -- -43.77 44.00 145.00 68
2 \w -118.00 -34.00 0.50 0.53 -- -43.77 -44.00 -5.00 168
3 \w -38.00 -9.00 0.50 0.53 -- -43.77 44.00 145.00 58
4 \w -15.00 10.00 0.50 0.53 -- 43.77 -44.00 -5.00 50
5 \w -142.00-116.00 0.50 2.11 -- -96.00 -44.00 -5.00 52
6 \w -49.00 -22.00 0.50 2.11 -- -96.00 44.00 145.00 54
7 \w 140.00 168.00 0.50 2.11 -- 117.50 44.00 145.00 56
8 \w -60.00 -26.00 0.50 0.53 -- -43.77 140.00-150.00 68
9 \w 55.00 81.00 0.50 0.53 -- 43.77 44.00 145.00 52
10 \w 45.00 98.00 0.50 0.53 -- 43.77-140.00 -90.00 106
11 \w 46.00 86.00 0.50 0.53 -- 43.77-140.00-180.00 80
12 \w 46.00 99.00 0.50 0.53 -- 43.77-140.00 30.00 106
13 \w -68.00 -42.00 0.50 2.11 -- -96.00 61.00 120.00 52
14 \w -50.00 -24.00 0.50 2.11 -- -96.00 61.00 -30.00 52
15 \w 46.00 71.00 0.50 2.11 -- 117.50 -61.00 -60.00 50
16 \w 45.00 97.00 0.50 2.11 -- 117.50 -77.00 30.00 104
17 \w 45.00 76.00 0.50 2.11 -- 117.50 -94.00 30.00 62
18 \w 45.00 71.00 0.50 2.11 -- 117.50 -61.00 90.00 52
19 \w 134.00 161.00 0.50 2.11 -- 117.50 77.00 60.00 54
20 \w 117.00 151.00 0.50 2.11 -- 117.50 125.00 -60.00 68
21 \w 140.00 165.00 0.50 2.11 -- 117.50 77.00 150.00 50
22 \w 113.00 139.00 0.50 2.11 -- 117.50 30.00-120.00 52
23 \w 45.00 71.00 0.50 2.11 -- 117.50 -61.00 150.00 52
24 \w 50.00 105.00 0.50 2.11 -- 117.50 -77.00 90.00 110
25 \w 121.00 170.00 0.50 2.11 -- 117.50 15.00 90.00 98
26 \w 115.00 140.00 0.50 2.11 -- 117.50 30.00-150.00 50
27 \w 115.00 169.00 0.50 2.11 -- 117.50 61.00 120.00 108
28 \w 140.00 175.00 0.50 2.11 -- 117.50 15.00 30.00 70
29 \w 47.00 74.00 0.50 2.11 -- 117.50 -94.00 90.00 54
30 \w 46.00 89.00 0.50 2.11 -- 117.50-125.00 -90.00 86
31 \w 109.00 145.00 0.50 2.11 -- 117.50 61.00-120.00 72
32 \w 45.00 71.00 0.50 2.11 -- 117.50 -94.00 -60.00 52
33 \w 66.00 92.00 0.50 2.11 -- 117.50-125.00 90.00 52
34 \w 45.00 70.00 0.50 2.11 -- 117.50 -61.00 -30.00 50
35 \w 78.00 103.00 0.50 2.11 -- 117.50 -77.00-180.00 50
36 \w 45.00 72.00 0.50 2.11 -- 117.50 -94.00-150.00 54
37 \w 136.00 165.00 0.50 2.11 -- 117.50 105.00 45.59 58
38 \w 57.00 83.00 0.50 2.11 -- 117.50-125.00 150.00 52
39 \w 65.00 90.00 0.50 2.11 -- 117.50-125.00 120.00 50
40 \w 67.00 93.00 0.50 2.11 -- 117.50-125.00 -60.00 52
41 \w 46.00 106.00 0.50 2.11 -- 117.50 -77.00 -90.00 120
42 \w 144.00 176.00 0.50 2.11 -- 117.50 61.00 90.00 64
43 \w 138.00 175.00 0.50 2.11 -- 117.50 15.00 60.00 74
44 \w 138.00 172.00 0.50 2.11 -- 117.50 15.00 120.00 68
45 \w 118.00 145.00 0.50 2.11 -- 117.50 45.00 -60.00 54
46 \w 51.00 76.00 0.50 2.11 -- 117.50 -94.00 -90.00 50
47 \w 45.00 70.00 0.50 2.11 -- 117.50 -61.00-150.00 50
48 \w -63.00 4.00 0.50 0.53 -- -43.77 77.00 120.00 134
49 \w -100.00 -35.00 0.50 0.53 -- -43.77 -37.00-150.00 130
50 \w -121.00 -69.00 0.50 0.53 -- -43.77 -19.00 150.00 104
51 \w -79.00 -36.00 0.50 0.53 -- -43.77 -37.00 30.00 86
52 \w -66.00 -35.00 0.50 0.53 -- -43.77 -19.00 150.00 62
53 \w -84.00 -42.00 0.50 0.53 -- -43.77 -37.00 -90.00 84
54 \w -82.00 -39.00 0.50 0.53 -- -43.77 -19.00 60.00 86
55 \w 31.00 56.00 0.50 0.53 -- 43.77 59.00 6.38 50
56 \w 31.00 57.00 0.50 0.53 -- 43.77 59.00-117.14 52
57 \w 30.00 55.00 0.50 0.53 -- 43.77 60.00-158.90 50
58 \w 31.00 58.00 0.50 0.53 -- 43.77 59.00 125.80 54
59 \w 31.00 56.00 0.50 0.53 -- 43.77 59.00-176.54 50
60 \w 32.00 57.00 0.50 0.53 -- 43.77 55.00 176.26 50
61 \w 30.00 55.00 0.50 0.53 -- 43.77 60.00-136.33 50
62 \w 30.00 55.00 0.50 0.53 -- 43.77 60.00 -31.14 50
63 \w 31.00 56.00 0.50 0.53 -- 43.77 59.00 148.34 50
64 \w 31.00 56.00 0.50 0.53 -- 43.77 59.00 60.34 50
65 \w 46.00 90.00 0.50 0.53 -- 43.77-140.00 -60.00 88
66 \w 31.00 56.00 0.50 0.53 -- 43.77 57.00 87.15 50
67 \w 31.00 56.00 0.50 0.53 -- 43.77 60.00 -69.91 50
68 \w 30.00 55.00 0.50 0.53 -- 43.77 60.00 110.37 50
69 \w 30.00 56.00 0.50 0.53 -- 43.77 60.00 -93.46 52
70 \w 30.00 56.00 0.50 0.53 -- 43.77 60.00 32.24 52
71 \w 31.00 58.00 0.50 0.53 -- 43.77 57.00 -5.35 54
72 \w -111.00 -86.00 0.50 2.11 -- -96.00 -45.00 -30.00 50
73 \w -111.00 -85.00 0.50 2.11 -- -96.00 -58.00-137.52 52
74 \w -111.00 -85.00 0.50 2.11 -- -96.00 -50.00-154.77 52
75 \w -109.00 -83.00 0.50 2.11 -- -96.00 -57.00 124.77 52
76 \w -110.00 -84.00 0.50 2.11 -- -96.00 -58.00-153.31 52
77 \w -110.00 -84.00 0.50 2.11 -- -96.00 -59.00 113.92 52
78 \w -113.00 -87.00 0.50 2.11 -- -96.00 -48.00-129.15 52
79 \w -111.00 -85.00 0.50 2.11 -- -96.00 -59.00 -47.08 52
80 \w -112.00 -86.00 0.50 2.11 -- -96.00 -56.00 -6.02 52
81 \w -110.00 -83.00 0.50 2.11 -- -96.00 -57.00 -89.74 54
82 \w -111.00 -85.00 0.50 2.11 -- -96.00 -59.00 15.94 52
83 \w -112.00 -86.00 0.50 2.11 -- -96.00 -54.00 -1.37 52
84 \w -110.00 -84.00 0.50 2.11 -- -96.00 -59.00 160.10 52
85 \w -110.00 -83.00 0.50 2.11 -- -96.00 -57.00 -32.49 54
86 \w -109.00 -84.00 0.50 2.11 -- -96.00 -55.00 90.87 50
87 \w -112.00 -85.00 0.50 2.11 -- -96.00 -52.00 69.19 54
88 \w -110.00 -84.00 0.50 2.11 -- -96.00 -58.00 144.02 52
89 \w -121.00 -84.00 0.50 2.11 -- -96.00 -58.00 133.82 74
90 \w -111.00 -85.00 0.50 2.11 -- -96.00 -58.00 -23.95 52
91 \w -111.00 -85.00 0.50 2.11 -- -96.00 -49.00 150.93 52
92 \w -119.00 -84.00 0.50 2.11 -- -96.00 -54.00 31.81 70
93 \w -110.00 -84.00 0.50 2.11 -- -96.00 -59.00 53.96 52
94 \w -157.00-131.00 0.50 2.11 -- -96.00 -55.00 90.87 52
95 \w -110.00 -84.00 0.50 2.11 -- -96.00 -58.00 88.04 52
96 \w -112.00 -86.00 0.50 2.11 -- -96.00 -59.00 -39.20 52
97 \w -109.00 -83.00 0.50 2.11 -- -96.00 -57.00 53.89 52
98 \w -117.00 -86.00 0.50 2.11 -- -96.00 -51.00 146.36 62
99 \w -136.00-111.00 0.50 2.11 -- -96.00 -59.00 53.96 50
100 \w -112.00 -86.00 0.50 2.11 -- -96.00 -52.00-175.96 52
101 \w -109.00 -84.00 0.50 2.11 -- -96.00 -59.00 -62.24 50
102 \w -109.00 -83.00 0.50 2.11 -- -96.00 -57.00 -75.30 52
103 \w -150.00-124.00 0.50 2.11 -- -96.00 -52.00-170.17 52
104 \w -109.00 -83.00 0.50 2.11 -- -96.00 -57.00 27.89 52
105 \w -109.00 -83.00 0.50 2.11 -- -96.00 -57.00 169.94 52
106 \w -119.00 -87.00 0.50 2.11 -- -96.00 -61.00 30.00 64
107 \w -110.00 -85.00 0.50 2.11 -- -96.00 -52.00-170.17 50
108 \w -161.00-135.00 0.50 2.11 -- -96.00 -55.00-110.89 52
109 \w -114.00 -88.00 0.50 2.11 -- -96.00 -58.00 102.67 52
110 \w -112.00 -86.00 0.50 2.11 -- -96.00 -51.00 169.33 52
111 \w -110.00 -84.00 0.50 2.11 -- -96.00 -57.00-127.91 52
112 \w -111.00 -84.00 0.50 2.11 -- -96.00 -55.00-110.89 54
113 \w -111.00 -85.00 0.50 2.11 -- -96.00 -60.00 -52.84 52
114 \w 116.00 142.00 0.50 2.11 -- 117.50 30.00 90.00 52
115 \w 140.00 166.00 0.50 2.11 -- 117.50 61.00 0.00 52
116 \w 71.00 97.00 0.50 2.11 -- 117.50 -94.00 30.00 52
117 \w 112.00 139.00 0.50 2.11 -- 117.50 61.00 0.00 54
118 \w 146.00 172.00 0.50 2.11 -- 117.50 30.00 -60.00 52
119 \w 135.00 172.00 0.50 2.11 -- 117.50 77.00-120.00 74
120 \w 131.00 157.00 0.50 2.11 -- 117.50 125.00 90.00 52
121 \w 152.00 178.00 0.50 2.11 -- 117.50 61.00 -60.00 52
122 \w 47.00 95.00 0.50 2.11 -- 117.50 -77.00-120.00 96
123 \w 112.00 140.00 0.50 2.11 -- 117.50 61.00 -60.00 56
124 \w 45.00 87.00 0.50 2.11 -- 117.50-125.00 60.00 84
125 \w 71.00 97.00 0.50 2.11 -- 117.50 -94.00 90.00 52
126 \w 144.00 169.00 0.50 2.11 -- 117.50 45.00-180.00 50
127 \w 109.00 141.00 0.50 2.11 -- 117.50 45.00-180.00 64
128 \w 73.00 99.00 0.50 2.11 -- 117.50 -94.00 150.00 52
129 \w 73.00 99.00 0.50 2.11 -- 117.50 -94.00-150.00 52
130 \w 131.00 158.00 0.50 2.11 -- 117.50 77.00-180.00 54
131 \w 136.00 162.00 0.50 2.11 -- 117.50 77.00-150.00 52
132 \w 45.00 70.00 0.50 2.11 -- 117.50 -61.00 120.00 50
133 \w 109.00 135.00 0.50 2.11 -- 117.50 61.00 120.00 52
134 \w 87.00 113.00 0.50 2.11 -- 117.50 -80.00 69.92 52
135 \w 110.00 141.00 0.50 2.11 -- 117.50 45.00 150.00 62
136 \w 143.00 169.00 0.50 2.11 -- 117.50 45.00 0.00 52
137 \w 110.00 136.00 0.50 2.11 -- 117.50 45.00 0.00 52
138 \w 110.00 139.00 0.50 2.11 -- 117.50 45.00-150.00 58
139 \w 153.00 178.00 0.50 2.11 -- 117.50 61.00 30.00 50
140 \w 114.00 139.00 0.50 2.11 -- 117.50 61.00 30.00 50
141 \w 49.00 75.00 0.50 2.11 -- 117.50 -80.00 69.92 52
142 \w 110.00 138.00 0.50 2.11 -- 117.50 45.00 -90.00 56
143 \w 45.00 70.00 0.50 2.11 -- 117.50 -68.00 132.82 50
144 \w 140.00 175.00 0.50 2.11 -- 117.50 15.00-150.00 70
145 \w 73.00 99.00 0.50 2.11 -- 117.50 -94.00-180.00 52
146 \w 95.00 122.00 0.50 2.11 -- 117.50 -80.00 -63.40 54
147 \w 116.00 145.00 0.50 2.11 -- 117.50 125.00-150.00 58
148 \w 46.00 77.00 0.50 2.11 -- 117.50 -80.00 -63.40 62
149 \w 51.00 102.00 0.50 2.11 -- 117.50 -77.00 0.00 102
150 \w 151.00 177.00 0.50 2.11 -- 117.50 65.00 -82.05 52
151 \w 72.00 98.00 0.50 2.11 -- 117.50 -94.00 -60.00 52
152 \w 66.00 99.00 0.50 2.11 -- 117.50 -94.00 -30.00 66
153 \w 57.00 116.00 0.50 2.11 -- 117.50 -80.00-175.46 118
154 \w 46.00 101.00 0.50 2.11 -- 117.50-125.00-150.00 110
155 \w 139.00 165.00 0.50 2.11 -- 117.50 45.00 60.00 52
156 \w 153.00 178.00 0.50 2.11 -- 117.50 41.00 118.02 50
157 \w 109.00 135.00 0.50 2.11 -- 117.50 45.00 60.00 52
158 \w 110.00 136.00 0.50 2.11 -- 117.50 41.00 118.02 52
159 \w 144.00 170.00 0.50 2.11 -- 117.50 54.00 88.19 52
160 \w 111.00 164.00 0.50 2.11 -- 117.50 45.00 -30.00 106
161 \w 123.00 152.00 0.50 2.11 -- 117.50 125.00 -30.00 58
162 \w 108.00 135.00 0.50 2.11 -- 117.50 54.00 88.19 54
163 \w 109.00 144.00 0.50 2.11 -- 117.50 61.00 -30.00 70
164 \w 149.00 174.00 0.50 2.11 -- 117.50 61.00 -30.00 50
165 \w 110.00 141.00 0.50 2.11 -- 117.50 30.00 -60.00 62
166 \w 110.00 160.00 0.50 2.11 -- 117.50 45.00-120.00 100
167 \w 144.00 174.00 0.50 2.11 -- 117.50 61.00 -90.00 60
168 \w 110.00 136.00 0.50 2.11 -- 117.50 61.00 -90.00 52
169 \w 130.00 175.00 0.50 2.11 -- 117.50 125.00 120.00 90
170 \w 48.00 98.00 0.50 2.11 -- 117.50 -94.00 60.00 100
171 \w 112.00 154.00 0.50 2.11 -- 117.50 61.00 150.00 84
172 \w 72.00 98.00 0.50 2.11 -- 117.50 -94.00 -90.00 52
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.1031331000
_diffrn_orient_matrix_UB_12 0.0161849000
_diffrn_orient_matrix_UB_13 -0.1803368000
_diffrn_orient_matrix_UB_21 0.1117111000
_diffrn_orient_matrix_UB_22 0.0413215000
_diffrn_orient_matrix_UB_23 -0.0859335000
_diffrn_orient_matrix_UB_31 0.0428287000
_diffrn_orient_matrix_UB_32 -0.0689257000
_diffrn_orient_matrix_UB_33 -0.0937000000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0604
_diffrn_reflns_av_unetI/netI 0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -22
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -8
_diffrn_reflns_number 36170
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full 67.079
_diffrn_reflns_theta_max 67.079
_diffrn_reflns_theta_min 4.535
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 69.442
_exptl_absorpt_correction_T_max 0.529
_exptl_absorpt_correction_T_min 0.026
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.65a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 5.153
_exptl_crystal_description sphere
_exptl_crystal_F_000 1756
_exptl_crystal_size_max 0.849
_exptl_crystal_size_mid 0.021
_exptl_crystal_size_min 0.015
_exptl_crystal_size_rad 0.029
_refine_diff_density_max 1.549
_refine_diff_density_min -1.080
_refine_diff_density_rms 0.285
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 109
_refine_ls_number_reflns 2314
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all 0.0276
_refine_ls_R_factor_gt 0.0267
_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^)+(0.0487P)^2^+7.2431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0714
_refine_ls_wR_factor_ref 0.0718
_reflns_Friedel_coverage 0.000
_reflns_number_gt 2222
_reflns_number_total 2314
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4cp00293h2.cif
_cod_data_source_block csnbbrs
_cod_database_code 7248379
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula Cs1Nb3Br7S1
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_olex2_refinement_description
;
;
_shelx_res_file
;
TITL csnbbrs_a.res in P2(1)/c
csnbbrs.res
created by SHELXL-2018/3 at 16:29:53 on 05-Jun-2020
REM Old TITL CsNbBrS in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.042, Rweak 0.003, Alpha 0.012
REM 1.316 for 94 systematic absences, Orientation as input
REM Formula found by SHELXT: S Br7 Nb3 Cs
CELL 1.54184 9.8515 18.7974 7.0544 90 98.203 90
ZERR 4 0.0002 0.0004 0.0001 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC Br Cs Nb S
UNIT 28 4 12 4
L.S. 4
PLAN 8
TEMP -173
CONF
MORE -1
fmap 2
acta
SHEL 0.82 99
REM
REM
REM
WGHT 0.048700 7.243100
FVAR 0.66392
CS1 2 -0.113555 0.408125 0.728542 11.00000 0.01710 0.02076 =
0.01151 0.00002 0.00184 0.00160
NB1 3 0.166539 0.332554 0.282891 11.00000 0.01175 0.01380 =
0.00783 -0.00010 0.00092 -0.00005
NB2 3 0.425259 0.330720 0.539178 11.00000 0.01153 0.01352 =
0.00803 -0.00025 0.00112 -0.00041
NB3 3 0.425732 0.330810 0.132955 11.00000 0.01147 0.01351 =
0.00766 0.00011 0.00106 -0.00034
BR1 1 0.030759 0.249810 0.505364 11.00000 0.01275 0.01620 =
0.00920 0.00135 0.00101 -0.00009
BR2 1 0.644499 0.250259 0.127538 11.00000 0.01231 0.01537 =
0.01026 0.00022 0.00118 0.00013
BR3 1 0.562346 0.420006 0.363692 11.00000 0.01432 0.01549 =
0.00970 -0.00016 0.00159 -0.00211
BR4 1 0.235943 0.425656 0.046112 11.00000 0.01387 0.01522 =
0.01038 0.00118 0.00197 0.00097
BR5 1 0.541603 0.404394 -0.140507 11.00000 0.01411 0.01493 =
0.00925 -0.00016 0.00170 -0.00125
BR6 1 -0.073606 0.405632 0.234976 11.00000 0.01398 0.02016 =
0.01017 -0.00001 0.00134 0.00256
BR7 1 0.233075 0.424378 0.550646 11.00000 0.01398 0.01515 =
0.01014 -0.00114 0.00071 0.00088
S1 4 0.327694 0.237243 0.316271 11.00000 0.01102 0.01406 =
0.00885 -0.00007 0.00112 0.00011
HKLF 4
REM csnbbrs_a.res in P2(1)/c
REM wR2 = 0.0718, GooF = S = 1.044, Restrained GooF = 1.044 for all data
REM R1 = 0.0267 for 2222 Fo > 4sig(Fo) and 0.0276 for all 2314 data
REM 109 parameters refined using 0 restraints
END
WGHT 0.0487 7.2429
REM Highest difference peak 1.549, deepest hole -1.080, 1-sigma level 0.285
Q1 1 -0.1202 0.4598 0.7324 11.00000 0.05 1.55
Q2 1 -0.1055 0.3580 0.7201 11.00000 0.05 1.35
Q3 1 0.1720 0.2805 0.2842 11.00000 0.05 1.30
Q4 1 0.4256 0.3823 0.5449 11.00000 0.05 1.25
Q5 1 0.4209 0.3212 0.7460 11.00000 0.05 1.21
Q6 1 0.1555 0.3856 0.2822 11.00000 0.05 1.18
Q7 1 0.5721 0.3727 0.3652 11.00000 0.05 1.14
Q8 1 0.4292 0.3829 0.1316 11.00000 0.05 1.12
;
_shelx_res_checksum 87631
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.785
_oxdiff_exptl_absorpt_empirical_full_min 0.383
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs -0.11356(4) 0.40812(2) 0.72854(5) 0.01648(12) Uani 1 1 d . . . . .
Nb1 Nb 0.16654(5) 0.33255(3) 0.28289(7) 0.01117(14) Uani 1 1 d . . . . .
Nb2 Nb 0.42526(5) 0.33072(2) 0.53918(7) 0.01106(14) Uani 1 1 d . . . . .
Nb3 Nb 0.42573(5) 0.33081(2) 0.13296(7) 0.01091(14) Uani 1 1 d . . . . .
Br1 Br 0.03076(6) 0.24981(3) 0.50536(9) 0.01277(16) Uani 1 1 d . . . . .
Br2 Br 0.64450(6) 0.25026(3) 0.12754(9) 0.01269(16) Uani 1 1 d . . . . .
Br3 Br 0.56235(6) 0.42001(3) 0.36369(9) 0.01318(15) Uani 1 1 d . . . . .
Br4 Br 0.23594(6) 0.42566(3) 0.04611(8) 0.01313(15) Uani 1 1 d . . . . .
Br5 Br 0.54160(6) 0.40439(3) -0.14051(9) 0.01276(15) Uani 1 1 d . . . . .
Br6 Br -0.07361(6) 0.40563(3) 0.23498(9) 0.01480(16) Uani 1 1 d . . . . .
Br7 Br 0.23307(6) 0.42438(3) 0.55065(8) 0.01319(15) Uani 1 1 d . . . . .
S1 S 0.32769(14) 0.23724(8) 0.3163(2) 0.0113(3) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cs1 0.0171(2) 0.0208(2) 0.0115(2) 0.00002(14) 0.00184(15) 0.00160(14)
Nb1 0.0117(2) 0.0138(3) 0.0078(3) -0.00010(17) 0.00092(18) -0.00005(17)
Nb2 0.0115(2) 0.0135(3) 0.0080(3) -0.00025(17) 0.00112(19) -0.00041(17)
Nb3 0.0115(2) 0.0135(3) 0.0077(3) 0.00011(17) 0.00106(18) -0.00034(17)
Br1 0.0128(3) 0.0162(3) 0.0092(3) 0.0014(2) 0.0010(2) -0.0001(2)
Br2 0.0123(3) 0.0154(3) 0.0103(3) 0.0002(2) 0.0012(2) 0.0001(2)
Br3 0.0143(3) 0.0155(3) 0.0097(3) -0.0002(2) 0.0016(2) -0.0021(2)
Br4 0.0139(3) 0.0152(3) 0.0104(3) 0.0012(2) 0.0020(2) 0.0010(2)
Br5 0.0141(3) 0.0149(3) 0.0093(3) -0.0002(2) 0.0017(2) -0.0012(2)
Br6 0.0140(3) 0.0202(3) 0.0102(3) 0.0000(2) 0.0013(2) 0.0026(2)
Br7 0.0140(3) 0.0151(3) 0.0101(3) -0.0011(2) 0.0007(2) 0.0009(2)
S1 0.0110(6) 0.0141(7) 0.0088(7) -0.0001(5) 0.0011(5) 0.0001(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 12 0 0.0113
-2 1 2 0.3326
1 12 0 0.0088
-1 -12 0 0.0112
-1 -12 0 0.0120
4 -1 -4 0.3919
6 -6 0 0.0096
-1 -1 0 0.0080
1 1 0 0.0071
-1 5 0 0.0113
1 -5 0 0.0132
-1 1 0 0.0052
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
_geom_angle_publ_flag
Br1 Cs1 Br1 56.407(7) 4_566 . ?
Br1 Cs1 Br2 69.967(15) 4_566 4_466 ?
Br1 Cs1 Br2 64.255(15) . 4_466 ?
Br1 Cs1 Br3 128.428(17) 4_566 1_455 ?
Br1 Cs1 Br3 95.422(16) . 1_455 ?
Br1 Cs1 Br4 124.017(16) 4_566 3_566 ?
Br1 Cs1 Br4 176.070(17) . 3_566 ?
Br1 Cs1 Br4 87.185(15) . 1_556 ?
Br1 Cs1 Br4 61.275(14) 4_566 1_556 ?
Br1 Cs1 Br6 122.063(16) . 3_566 ?
Br1 Cs1 Br6 122.219(16) 4_566 3_566 ?
Br1 Cs1 Br7 123.216(16) . 3_566 ?
Br1 Cs1 Br7 60.887(14) . . ?
Br1 Cs1 Br7 175.544(17) 4_566 3_566 ?
Br1 Cs1 Br7 86.769(15) 4_566 . ?
Br2 Cs1 Br4 131.233(17) 4_466 1_556 ?
Br2 Cs1 Br6 167.757(17) 4_466 3_566 ?
Br3 Cs1 Br2 58.597(14) 1_455 4_466 ?
Br3 Cs1 Br4 169.377(18) 1_455 1_556 ?
Br3 Cs1 Br6 109.301(16) 1_455 3_566 ?
Br3 Cs1 Br7 118.436(16) 1_455 . ?
Br4 Cs1 Br2 119.674(16) 3_566 4_466 ?
Br4 Cs1 Br3 87.065(14) 3_566 1_455 ?
Br4 Cs1 Br4 89.826(15) 3_566 1_556 ?
Br4 Cs1 Br6 60.982(14) 1_556 3_566 ?
Br4 Cs1 Br6 54.103(14) 3_566 3_566 ?
Br4 Cs1 Br7 115.235(16) 3_566 . ?
Br4 Cs1 Br7 55.997(14) 3_566 3_566 ?
Br5 Cs1 Br1 98.723(16) 1_456 4_566 ?
Br5 Cs1 Br1 121.003(17) 1_456 . ?
Br5 Cs1 Br2 56.817(14) 1_456 4_466 ?
Br5 Cs1 Br3 56.711(14) 1_456 1_455 ?
Br5 Cs1 Br4 62.920(14) 1_456 3_566 ?
Br5 Cs1 Br4 130.040(17) 1_456 1_556 ?
Br5 Cs1 Br6 116.353(16) 1_456 3_566 ?
Br5 Cs1 Br7 85.210(15) 1_456 3_566 ?
Br5 Cs1 Br7 174.278(18) 1_456 . ?
Br6 Cs1 Br1 58.411(14) . . ?
Br6 Cs1 Br1 114.544(17) . 4_566 ?
Br6 Cs1 Br1 58.708(15) 1_556 4_566 ?
Br6 Cs1 Br1 114.848(17) 1_556 . ?
Br6 Cs1 Br2 87.730(16) . 4_466 ?
Br6 Cs1 Br2 98.900(17) 1_556 4_466 ?
Br6 Cs1 Br3 62.554(15) . 1_455 ?
Br6 Cs1 Br3 130.125(18) 1_556 1_455 ?
Br6 Cs1 Br4 65.326(15) 1_556 3_566 ?
Br6 Cs1 Br4 120.572(16) . 3_566 ?
Br6 Cs1 Br4 110.872(17) . 1_556 ?
Br6 Cs1 Br4 56.731(15) 1_556 1_556 ?
Br6 Cs1 Br5 73.583(17) 1_556 1_456 ?
Br6 Cs1 Br5 118.986(18) . 1_456 ?
Br6 Cs1 Br6 87.838(16) 1_556 3_566 ?
Br6 Cs1 Br6 87.688(16) . 3_566 ?
Br6 Cs1 Br6 167.31(2) 1_556 . ?
Br6 Cs1 Br7 110.940(17) 1_556 . ?
Br6 Cs1 Br7 120.965(17) 1_556 3_566 ?
Br6 Cs1 Br7 56.646(15) . . ?
Br6 Cs1 Br7 64.812(15) . 3_566 ?
Br7 Cs1 Br2 124.440(16) . 4_466 ?
Br7 Cs1 Br2 114.167(16) 3_566 4_466 ?
Br7 Cs1 Br3 55.606(14) 3_566 1_455 ?
Br7 Cs1 Br4 114.544(16) 3_566 1_556 ?
Br7 Cs1 Br4 54.236(13) . 1_556 ?
Br7 Cs1 Br6 53.695(14) 3_566 3_566 ?
Br7 Cs1 Br6 61.234(14) . 3_566 ?
Br7 Cs1 Br7 89.363(16) 3_566 . ?
Nb3 Nb1 Nb2 59.153(16) . . ?
Br1 Nb1 Nb2 95.45(2) . . ?
Br1 Nb1 Nb2 138.14(2) 4_565 . ?
Br1 Nb1 Nb3 95.74(2) 4_565 . ?
Br1 Nb1 Nb3 137.86(2) . . ?
Br1 Nb1 Br1 81.692(17) . 4_565 ?
Br1 Nb1 Br6 82.44(2) . . ?
Br1 Nb1 Br6 82.35(2) 4_565 . ?
Br4 Nb1 Nb2 96.95(2) . . ?
Br4 Nb1 Nb3 56.128(19) . . ?
Br4 Nb1 Br1 165.50(3) . . ?
Br4 Nb1 Br1 93.97(2) . 4_565 ?
Br4 Nb1 Br6 83.27(2) . . ?
Br6 Nb1 Nb2 138.99(2) . . ?
Br6 Nb1 Nb3 139.23(2) . . ?
Br7 Nb1 Nb2 56.125(19) . . ?
Br7 Nb1 Nb3 97.47(2) . . ?
Br7 Nb1 Br1 165.00(3) . 4_565 ?
Br7 Nb1 Br1 93.17(2) . . ?
Br7 Nb1 Br4 87.53(2) . . ?
Br7 Nb1 Br6 83.00(2) . . ?
S1 Nb1 Nb2 54.34(4) . . ?
S1 Nb1 Nb3 54.46(4) . . ?
S1 Nb1 Br1 83.55(4) . . ?
S1 Nb1 Br1 83.95(4) . 4_565 ?
S1 Nb1 Br4 109.87(4) . . ?
S1 Nb1 Br6 161.65(4) . . ?
S1 Nb1 Br7 109.59(4) . . ?
Nb1 Nb2 Nb3 96.807(19) . 4_566 ?
Nb3 Nb2 Nb1 60.302(17) . . ?
Nb3 Nb2 Nb3 102.313(19) . 4_566 ?
Br2 Nb2 Nb1 140.17(2) 4_566 . ?
Br2 Nb2 Nb3 96.79(2) 4_566 . ?
Br2 Nb2 Nb3 53.895(18) 4_566 4_566 ?
Br2 Nb2 Br5 82.29(2) 4_566 1_556 ?
Br3 Nb2 Nb1 99.58(2) . . ?
Br3 Nb2 Nb3 56.222(19) . . ?
Br3 Nb2 Nb3 138.86(2) . 4_566 ?
Br3 Nb2 Br2 91.25(2) . 4_566 ?
Br3 Nb2 Br5 83.20(2) . 1_556 ?
Br3 Nb2 Br7 90.45(2) . . ?
Br3 Nb2 S1 160.94(4) . 4_566 ?
Br5 Nb2 Nb1 136.80(2) 1_556 . ?
Br5 Nb2 Nb3 139.42(2) 1_556 . ?
Br5 Nb2 Nb3 109.18(2) 1_556 4_566 ?
Br7 Nb2 Nb1 55.426(18) . . ?
Br7 Nb2 Nb3 129.43(2) . 4_566 ?
Br7 Nb2 Nb3 97.82(2) . . ?
Br7 Nb2 Br2 163.46(3) . 4_566 ?
Br7 Nb2 Br5 81.58(2) . 1_556 ?
Br7 Nb2 S1 87.75(4) . 4_566 ?
S1 Nb2 Nb1 94.99(3) 4_566 . ?
S1 Nb2 Nb1 51.91(4) . . ?
S1 Nb2 Nb3 55.02(4) . 4_566 ?
S1 Nb2 Nb3 142.79(4) 4_566 . ?
S1 Nb2 Nb3 49.95(3) 4_566 4_566 ?
S1 Nb2 Nb3 54.38(4) . . ?
S1 Nb2 Br2 88.34(4) . 4_566 ?
S1 Nb2 Br2 85.29(4) 4_566 4_566 ?
S1 Nb2 Br3 109.97(4) . . ?
S1 Nb2 Br5 77.76(4) 4_566 1_556 ?
S1 Nb2 Br5 164.07(4) . 1_556 ?
S1 Nb2 Br7 106.51(4) . . ?
S1 Nb2 S1 88.69(3) . 4_566 ?
Nb1 Nb3 Nb2 96.548(18) . 4_565 ?
Nb2 Nb3 Nb1 60.545(17) . . ?
Nb2 Nb3 Nb2 102.246(19) . 4_565 ?
Br2 Nb3 Nb1 140.83(2) . . ?
Br2 Nb3 Nb2 54.029(18) . 4_565 ?
Br2 Nb3 Nb2 97.58(2) . . ?
Br2 Nb3 Br5 81.77(2) . . ?
Br3 Nb3 Nb1 99.78(2) . . ?
Br3 Nb3 Nb2 139.00(2) . 4_565 ?
Br3 Nb3 Nb2 56.244(18) . . ?
Br3 Nb3 Br2 91.63(2) . . ?
Br3 Nb3 Br4 89.76(2) . . ?
Br3 Nb3 Br5 83.35(2) . . ?
Br3 Nb3 S1 161.10(4) . 4_565 ?
Br4 Nb3 Nb1 55.643(18) . . ?
Br4 Nb3 Nb2 97.62(2) . . ?
Br4 Nb3 Nb2 129.97(2) . 4_565 ?
Br4 Nb3 Br2 162.57(3) . . ?
Br4 Nb3 Br5 81.14(2) . . ?
Br4 Nb3 S1 88.21(4) . 4_565 ?
Br5 Nb3 Nb1 136.48(2) . . ?
Br5 Nb3 Nb2 139.60(2) . . ?
Br5 Nb3 Nb2 109.28(2) . 4_565 ?
S1 Nb3 Nb1 52.00(4) . . ?
S1 Nb3 Nb1 94.55(3) 4_565 . ?
S1 Nb3 Nb2 142.62(4) 4_565 . ?
S1 Nb3 Nb2 54.88(4) . 4_565 ?
S1 Nb3 Nb2 49.90(3) 4_565 4_565 ?
S1 Nb3 Nb2 54.37(4) . . ?
S1 Nb3 Br2 84.86(4) 4_565 . ?
S1 Nb3 Br2 88.86(4) . . ?
S1 Nb3 Br3 109.98(4) . . ?
S1 Nb3 Br4 106.96(4) . . ?
S1 Nb3 Br5 77.77(4) 4_565 . ?
S1 Nb3 Br5 164.00(4) . . ?
S1 Nb3 S1 88.55(3) . 4_565 ?
Cs1 Br1 Cs1 135.69(2) 4_565 . ?
Nb1 Br1 Cs1 109.80(2) . 4_565 ?
Nb1 Br1 Cs1 109.28(2) 4_566 . ?
Nb1 Br1 Cs1 92.061(19) . . ?
Nb1 Br1 Cs1 92.049(19) 4_566 4_565 ?
Nb1 Br1 Nb1 121.19(3) . 4_566 ?
Nb2 Br2 Cs1 93.57(2) 4_565 4_665 ?
Nb3 Br2 Cs1 159.15(2) . 4_665 ?
Nb3 Br2 Nb2 72.08(2) . 4_565 ?
Nb2 Br3 Cs1 94.78(2) . 1_655 ?
Nb3 Br3 Cs1 134.41(2) . 1_655 ?
Nb3 Br3 Nb2 67.53(2) . . ?
Cs1 Br4 Cs1 90.175(15) 3_566 1_554 ?
Nb1 Br4 Cs1 99.13(2) . 3_566 ?
Nb1 Br4 Cs1 91.21(2) . 1_554 ?
Nb1 Br4 Nb3 68.23(2) . . ?
Nb3 Br4 Cs1 129.37(2) . 1_554 ?
Nb3 Br4 Cs1 137.01(2) . 3_566 ?
Nb2 Br5 Cs1 95.48(2) 1_554 1_654 ?
Nb3 Br5 Cs1 133.02(2) . 1_654 ?
Nb3 Br5 Nb2 99.01(2) . 1_554 ?
Cs1 Br6 Cs1 92.162(16) 1_554 3_566 ?
Cs1 Br6 Cs1 92.312(16) . 3_566 ?
Cs1 Br6 Cs1 167.31(2) 1_554 . ?
Nb1 Br6 Cs1 92.87(2) . 3_566 ?
Nb1 Br6 Cs1 95.84(2) . 1_554 ?
Nb1 Br6 Cs1 95.79(2) . . ?
Cs1 Br7 Cs1 90.637(16) 3_566 . ?
Nb1 Br7 Cs1 92.38(2) . . ?
Nb1 Br7 Cs1 98.47(2) . 3_566 ?
Nb1 Br7 Nb2 68.45(2) . . ?
Nb2 Br7 Cs1 135.85(2) . 3_566 ?
Nb2 Br7 Cs1 130.33(2) . . ?
Nb1 S1 Nb2 126.93(6) . 4_565 ?
Nb1 S1 Nb2 73.75(4) . . ?
Nb1 S1 Nb3 73.54(4) . . ?
Nb1 S1 Nb3 127.38(6) . 4_566 ?
Nb2 S1 Nb2 132.17(6) . 4_565 ?
Nb2 S1 Nb3 71.25(4) . . ?
Nb2 S1 Nb3 75.07(4) . 4_566 ?
Nb2 S1 Nb3 105.41(5) 4_565 4_566 ?
Nb3 S1 Nb2 75.17(4) . 4_565 ?
Nb3 S1 Nb3 131.96(6) . 4_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Br1 3.7224(7) 4_566 ?
Cs1 Br1 3.7409(7) . ?
Cs1 Br2 3.8168(7) 4_466 ?
Cs1 Br3 3.8110(7) 1_455 ?
Cs1 Br4 3.7802(7) 3_566 ?
Cs1 Br4 3.8446(7) 1_556 ?
Cs1 Br5 3.6462(7) 1_456 ?
Cs1 Br6 3.5382(7) 1_556 ?
Cs1 Br6 3.9480(8) 3_566 ?
Cs1 Br6 3.5596(7) . ?
Cs1 Br7 3.8101(7) 3_566 ?
Cs1 Br7 3.8147(7) . ?
Nb1 Nb2 2.9071(7) . ?
Nb1 Nb3 2.9001(7) . ?
Nb1 Br1 2.6964(8) . ?
Nb1 Br1 2.6966(8) 4_565 ?
Nb1 Br4 2.5780(8) . ?
Nb1 Br6 2.7148(8) . ?
Nb1 Br7 2.5736(8) . ?
Nb1 S1 2.3831(15) . ?
Nb2 Nb3 2.8663(7) . ?
Nb2 Nb3 3.1075(7) 4_566 ?
Nb2 Br2 2.6432(8) 4_566 ?
Nb2 Br3 2.5788(7) . ?
Nb2 Br5 2.7565(8) 1_556 ?
Nb2 Br7 2.5950(7) . ?
Nb2 S1 2.6293(15) 4_566 ?
Nb2 S1 2.4602(15) . ?
Nb3 Br2 2.6386(8) . ?
Nb3 Br3 2.5781(7) . ?
Nb3 Br4 2.5928(7) . ?
Nb3 Br5 2.7507(8) . ?
Nb3 S1 2.6352(15) 4_565 ?
Nb3 S1 2.4607(15) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.6445 12.1367 -0.0382 0.1369 0.5768 -0.8053
-1.9942 0.9857 2.0028 -0.1396 -0.3541 -0.3410
0.7083 12.1234 -0.1140 0.1437 0.5899 -0.7946
-0.8477 -12.0852 0.2287 -0.1494 -0.6137 0.7752
-0.7083 -12.1234 0.1140 -0.1437 -0.5899 0.7946
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1.0118 -4.9884 -0.0043 -0.1843 -0.0927 0.3876
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