#------------------------------------------------------------------------------
#$Date: 2026-09-11 22:15:12 +0100 (Fri, 11 Sep 2026) $
#$Revision: 306878 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023565.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_2023565
loop_
_publ_author_name
'Pfeiffer, Maximilian'
'St\"oger, Berthold'
'Weil, Matthias'
_publ_section_title
;
Zn(AsO3)2, a unique structure among arsenates with composition M IIAsV
2O6
;
_journal_coeditor_code HB8254
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989026009308
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac '[Zn (As O3)2]'
_chemical_formula_moiety 'As2 O6 Zn'
_chemical_formula_sum 'As2 O6 Zn'
_chemical_formula_weight 311.21
_chemical_name_common
;
Zinc bis[catena-arsenate(V)]
;
_chemical_name_systematic
;
catena-Poly[zinc-di-\m-arsenato(V)-\k^4^O:O]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_primary isomor
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_cell_angle_alpha 90
_cell_angle_beta 108.374(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.1061(10)
_cell_length_b 9.0308(8)
_cell_length_c 5.2801(5)
_cell_measurement_reflns_used 5088
_cell_measurement_temperature 300
_cell_measurement_theta_max 32.82
_cell_measurement_theta_min 3.10
_cell_volume 457.33(8)
_computing_cell_refinement
;
X-AREA (Folkers-Karlsson et al., 2026)
;
_computing_data_collection
;
X-AREA (Folkers-Karlsson et al., 2026)
;
_computing_data_reduction
;
X-AREA (Folkers-Karlsson et al., 2026)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015), OLEX2 (Dolomanov et al.,
2009)
;
_computing_structure_solution 'coordinates from an isotypic structure'
_diffrn_ambient_temperature 300
_diffrn_detector 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device 'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type 'Stoe Stadivari'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_monochromator 'Graded multilayer mirror'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0172
_diffrn_reflns_av_unetI/netI 0.0111
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 4
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 3846
_diffrn_reflns_theta_full 30.000
_diffrn_reflns_theta_max 32.807
_diffrn_reflns_theta_min 3.098
_diffrn_source Axo_Mo
_diffrn_source_current 0.830
_diffrn_source_power 0.050
_diffrn_source_voltage 60
_exptl_absorpt_coefficient_mu 19.675
_exptl_absorpt_correction_T_max 0.6538
_exptl_absorpt_correction_T_min 0.4923
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(LANA; Koziskova et al., 2016)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 4.520
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description shard
_exptl_crystal_F_000 576
_exptl_crystal_size_max 0.035
_exptl_crystal_size_mid 0.022
_exptl_crystal_size_min 0.010
_refine_diff_density_max 0.402
_refine_diff_density_min -0.365
_refine_ls_extinction_coef 0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref 1.130
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 43
_refine_ls_number_reflns 797
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.130
_refine_ls_R_factor_all 0.0110
_refine_ls_R_factor_gt 0.0103
_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^)+(0.0127P)^2^+0.5090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0278
_refine_ls_wR_factor_ref 0.0281
_reflns_number_gt 770
_reflns_number_total 797
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8254.cif
_cod_data_source_block I
_cod_database_code 2023565
_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_hkl_file
;
-12 2 0 201.27 6.29
-12 4 -2 89.14 5.67
-12 4 -1 512.75 11.94
-12 6 -1 291.96 9.88
-11 1 -2 609.44 11.97
-11 1 -1 43.95 3.14
-11 1 0 1315.02 14.14
-11 3 -3 39.39 4.27
-11 3 -2 143.67 6.51
-11 3 -1 61.88 4.08
-11 5 -2 1110.97 18.84
-10 0 -3 0.10 1.37
-10 0 -2 1458.12 17.15
-10 0 -1 -0.28 0.82
-10 0 0 1450.98 13.16
-10 2 -4 105.51 6.57
-10 2 -3 73.73 4.99
-10 2 -2 326.44 8.86
-10 2 -1 115.97 4.89
-10 4 -3 106.06 6.24
-10 4 -2 836.46 15.19
-10 6 -2 608.73 14.15
-9 -1 -4 276.85 9.34
-9 -1 -3 638.28 12.34
-9 -1 -2 108.13 4.56
-9 -1 -1 756.98 9.85
-9 1 -4 264.84 9.46
-9 1 -3 638.29 12.84
-9 1 -2 121.06 5.10
-9 1 -1 798.16 11.26
-9 3 -4 13.95 3.20
-9 3 -3 1498.47 20.65
-9 3 -2 17.66 2.56
-9 5 -3 6.35 2.28
-9 5 -2 262.16 8.67
-9 7 -2 208.23 8.46
-8 -2 -4 11.55 2.60
-8 -2 -3 707.21 12.43
-8 -2 -2 88.87 3.90
-8 -2 0 69.84 2.12
-8 -2 1 525.67 3.33
-8 -2 2 35.96 1.13
-8 -2 3 534.19 6.27
-8 0 -5 -0.95 1.41
-8 0 -4 27.97 3.49
-8 0 -3 -0.10 1.11
-8 0 -2 10.85 1.82
-8 0 -1 1.83 0.84
-8 2 -4 10.71 2.98
-8 2 -3 736.30 13.60
-8 2 -2 96.73 4.61
-8 4 -4 9.45 2.94
-8 4 -3 231.79 8.30
-8 4 -2 90.40 4.85
-8 6 -3 111.53 6.43
-7 -3 -2 247.24 6.16
-7 -3 3 1259.21 8.77
-7 -1 -5 35.08 4.22
-7 -1 -4 1150.91 17.77
-7 -1 -3 38.92 3.18
-7 -1 -2 2783.54 20.51
-7 -1 0 3401.92 15.07
-7 -1 3 284.55 5.37
-7 1 -5 42.63 4.59
-7 1 -4 1200.41 18.58
-7 1 -3 36.24 3.21
-7 1 -2 2796.54 21.64
-7 1 -1 49.91 2.66
-7 3 -5 256.49 10.25
-7 3 -4 219.68 8.44
-7 3 -3 454.29 10.68
-7 3 -2 253.32 7.19
-7 5 -4 1431.51 22.10
-7 5 -3 10.42 2.83
-7 7 -3 122.33 6.69
-6 -2 -4 3.12 1.72
-6 -2 -3 728.86 11.94
-6 -2 -2 22.36 1.97
-6 -2 -1 1586.29 11.83
-6 -2 0 20.77 1.01
-6 -2 2 180.79 2.75
-6 -2 3 1136.45 9.75
-6 0 -5 3.11 1.99
-6 0 -4 42.68 3.81
-6 0 -3 -0.21 1.01
-6 0 -2 84.76 3.63
-6 2 -5 156.75 7.75
-6 2 -4 -0.79 1.12
-6 2 -3 731.10 12.55
-6 2 -2 26.71 2.38
-6 4 -5 22.07 3.83
-6 4 -4 151.09 7.06
-6 4 -3 216.49 7.46
-6 4 -2 48.09 3.31
-6 6 -4 25.56 3.71
-6 6 -3 149.95 6.76
-6 8 -3 219.36 8.81
-5 -3 3 2901.73 15.46
-5 -1 -5 446.72 12.14
-5 -1 -4 127.71 5.84
-5 -1 -3 1071.39 14.02
-5 -1 -2 1163.05 12.22
-5 -1 -1 2523.97 14.30
-5 -1 0 983.71 6.64
-5 -1 2 338.73 4.59
-5 -1 3 2376.61 15.30
-5 1 -5 439.18 12.14
-5 1 -4 129.38 5.93
-5 1 -3 1102.19 14.43
-5 1 -2 1209.81 13.00
-5 3 -5 1515.79 22.78
-5 3 -4 37.78 3.53
-5 3 -3 3672.87 27.67
-5 3 -2 37.49 2.72
-5 5 -5 5.21 2.42
-5 5 -4 369.32 10.65
-5 5 -3 -0.32 1.18
-5 7 -4 335.93 10.93
-5 7 -3 1532.73 20.94
-5 9 -3 720.26 15.80
-4 -2 -4 236.95 7.64
-4 -2 -3 85.63 4.01
-4 -2 -2 1188.71 11.92
-4 -2 -1 9.68 1.00
-4 -2 0 123.71 1.78
-4 -2 2 822.40 6.51
-4 -2 3 188.54 4.27
-4 0 -6 694.38 16.64
-4 0 -5 0.93 1.72
-4 0 -4 1444.40 18.39
-4 0 -3 -0.24 0.80
-4 0 -2 3493.23 20.38
-4 0 -1 0.29 0.48
-4 2 -6 110.12 7.08
-4 2 -5 37.87 3.96
-4 2 -4 225.77 7.54
-4 2 -3 79.10 3.96
-4 2 -2 1162.31 12.58
-4 4 -5 65.26 5.12
-4 4 -4 1343.34 18.80
-4 4 -3 112.72 5.02
-4 6 -5 21.18 3.62
-4 6 -4 805.49 15.59
-4 6 -3 52.33 3.85
-4 8 -4 8.95 2.85
-4 8 -3 151.04 6.84
-4 10 -3 75.09 5.60
-3 -1 -5 31.91 3.61
-3 -1 -4 2011.41 21.09
-3 -1 -3 128.05 4.65
-3 -1 -1 313.63 4.46
-3 -1 0 4504.08 10.14
-3 -1 1 170.54 2.07
-3 -1 2 874.51 7.35
-3 -1 3 44.35 2.24
-3 1 -6 939.42 18.88
-3 1 -5 38.63 3.85
-3 1 -4 1943.08 20.77
-3 1 -3 139.05 4.87
-3 1 -2 3146.79 18.90
-3 3 -6 58.64 5.42
-3 3 -5 267.45 9.21
-3 3 -4 171.65 6.49
-3 3 -3 311.64 7.54
-3 5 -5 79.38 5.51
-3 5 -4 2077.61 23.23
-3 5 -3 250.24 7.29
-3 7 -5 27.07 3.90
-3 7 -4 248.88 8.87
-3 7 -3 71.28 4.50
-3 9 -4 374.84 11.66
-3 9 -3 340.49 10.21
-3 11 -3 87.93 6.07
-2 -2 -3 3828.95 24.50
-2 -2 2 12.37 1.02
-2 0 -6 309.35 10.84
-2 0 -5 -1.29 1.01
-2 0 -4 55.50 3.65
-2 0 -3 0.48 0.90
-2 0 2 2542.59 13.53
-2 2 -6 221.82 9.22
-2 2 -5 2165.26 24.71
-2 2 -4 63.24 3.88
-2 2 -2 227.62 5.05
-2 4 -6 41.19 4.55
-2 4 -5 732.60 14.85
-2 4 -4 306.17 8.50
-2 4 -3 954.17 13.00
-2 6 -5 351.65 10.90
-2 6 -4 332.00 9.43
-2 6 -3 1044.33 14.83
-2 8 -5 999.92 19.24
-2 8 -4 98.71 5.80
-2 8 -3 1775.20 21.08
-2 10 -4 125.82 7.17
-2 10 -3 0.86 1.68
-1 -1 -5 561.38 12.46
-1 -1 -4 29.06 2.79
-1 -1 -3 1154.94 12.80
-1 -1 -1 1573.68 8.69
-1 -1 1 1378.23 6.71
-1 -1 2 156.91 3.38
-1 1 -6 5.93 2.50
-1 1 -5 594.06 12.61
-1 1 -4 28.46 2.66
-1 1 -1 1576.14 9.10
-1 1 2 154.70 3.62
-1 3 -6 5.79 2.27
-1 3 -5 798.76 14.88
-1 3 -4 188.92 6.33
-1 3 -3 746.32 10.66
-1 3 -2 3.42 1.05
-1 5 -6 34.74 4.42
-1 5 -5 19.53 2.98
-1 5 -4 27.73 2.87
-1 5 -3 2.97 1.34
-1 7 -5 538.93 13.40
-1 7 -4 7.78 2.44
-1 7 -3 956.26 14.30
-1 9 -5 123.10 7.14
-1 9 -4 31.91 3.75
-1 9 -3 46.40 3.87
-1 11 -4 73.58 5.73
-1 11 -3 115.88 6.38
0 2 -7 205.88 9.76
0 2 -6 238.62 9.13
0 2 -5 333.06 9.33
0 2 -4 439.03 9.18
0 2 2 132.81 3.53
0 4 -6 1145.68 19.94
0 4 -5 259.91 8.50
0 4 -4 2089.44 20.46
0 4 -3 672.17 10.06
0 6 -6 817.94 17.47
0 6 -5 15.77 2.92
0 6 -4 1706.39 19.69
0 6 -3 47.01 3.10
0 8 -5 323.78 10.46
0 8 -4 244.35 8.26
0 8 -3 591.95 11.41
0 10 -5 85.75 6.17
0 10 -4 1334.80 20.49
0 10 -3 283.09 8.86
0 12 -3 134.19 6.97
1 -1 2 1272.16 10.52
1 1 -6 31.14 3.72
1 1 -5 129.75 5.81
1 1 -4 92.30 4.15
1 1 -3 528.84 8.04
1 1 -2 151.21 3.42
1 1 -1 1367.43 6.65
1 1 1 1586.97 8.51
1 1 2 1245.46 10.21
1 3 -7 106.88 7.17
1 3 -6 74.98 5.30
1 3 -5 705.55 13.25
1 3 -4 38.84 2.85
1 3 -3 1713.66 14.78
1 3 -2 114.82 3.21
1 3 2 2.84 0.91
1 5 -6 208.99 8.68
1 5 -5 9.65 2.23
1 5 -4 74.15 4.03
1 5 -3 7.50 1.39
1 7 -6 -1.48 1.54
1 7 -5 145.19 6.74
1 7 -4 99.19 5.01
1 7 -3 502.03 9.62
1 9 -5 33.78 3.98
1 9 -4 156.92 6.74
1 9 -3 132.80 5.66
1 11 -4 16.09 3.06
1 11 -3 70.86 4.75
2 0 -4 2221.14 19.42
2 0 -3 -0.24 0.65
2 0 2 273.99 5.01
2 2 -6 4.10 1.99
2 2 -5 3123.20 26.63
2 2 -4 290.11 7.00
2 2 -2 13.10 1.06
2 2 -1 8851.61 15.89
2 2 1 6167.27 18.15
2 2 2 225.79 4.59
2 4 -7 441.62 13.47
2 4 -6 159.71 7.32
2 4 -5 1283.17 17.51
2 4 -4 21.46 2.23
2 4 -3 3352.55 20.31
2 6 -6 547.42 13.66
2 6 -5 808.09 14.50
2 6 -4 831.21 12.81
2 6 -3 1160.08 13.17
2 8 -6 31.37 4.08
2 8 -5 1415.26 20.17
2 8 -4 13.96 2.32
2 8 -3 2304.96 20.56
2 10 -5 43.98 4.37
2 10 -4 269.21 8.70
2 10 -3 94.01 4.85
3 1 -4 2199.19 18.49
3 1 1 317.39 4.28
3 1 2 3187.13 17.67
3 3 -6 111.50 6.01
3 3 -5 60.21 3.85
3 3 -4 76.28 3.63
3 3 -2 1084.03 8.13
3 3 0 84.26 1.55
3 3 1 28.59 1.41
3 5 -7 36.86 4.58
3 5 -6 938.67 16.89
3 5 -5 119.02 5.47
3 5 -4 1427.18 15.56
3 5 -3 155.56 4.39
3 5 1 420.16 5.99
3 7 -6 122.71 6.62
3 7 -5 2.19 1.57
3 7 -4 29.15 2.68
3 7 -3 24.40 2.11
3 9 -5 110.89 5.93
3 9 -4 564.37 11.34
3 9 -3 82.28 4.06
4 2 -4 303.81 6.71
4 2 1 11.46 0.93
4 4 -6 959.86 16.42
4 4 -5 365.91 8.76
4 4 -4 1716.72 15.87
4 4 -1 19.35 0.67
4 4 0 4224.81 11.61
4 4 1 27.46 1.44
4 6 -7 -1.79 1.31
4 6 -6 1248.83 19.04
4 6 -5 0.92 1.05
4 6 -4 1875.87 17.41
4 6 -3 6.90 1.13
4 6 -2 1274.74 10.02
4 6 1 28.61 1.74
4 8 -5 221.90 7.52
4 8 -4 81.62 4.04
4 8 -3 208.84 5.55
4 8 -2 308.77 5.91
5 3 1 6543.47 20.30
5 5 -6 278.13 8.73
5 5 -5 2.08 1.19
5 5 -4 179.24 5.01
5 5 -2 632.09 5.33
5 5 0 1031.55 5.66
5 5 1 55.66 2.05
5 7 -5 1598.08 18.17
5 7 -4 59.02 3.11
5 7 -3 2373.71 15.68
5 7 -2 351.72 4.95
6 6 -5 249.05 6.79
6 6 -4 0.92 0.68
6 6 -3 431.32 5.67
-3 -1 4 2135.91 14.06
-2 -4 1 3705.45 17.49
-2 -2 2 13.30 1.07
-2 -2 3 7323.67 25.32
-2 0 3 1.45 0.46
-2 0 4 2238.94 12.63
-1 -5 0 603.52 7.01
-1 -3 1 1302.00 9.21
-1 -3 2 115.84 3.24
-1 -1 1 1318.70 6.60
-1 -1 2 149.61 2.87
-1 -1 3 522.30 6.40
-1 1 2 156.56 1.78
-1 1 3 509.28 4.67
-1 1 4 90.17 2.44
-1 3 1 1354.00 6.88
-1 5 1 4.49 0.80
-1 5 2 141.54 2.64
0 -4 0 2788.55 13.27
0 -4 1 2229.99 13.90
0 -2 0 2446.20 8.78
0 -2 1 2120.64 10.78
0 -2 2 138.72 3.43
0 0 3 -0.08 0.39
0 2 -1 2048.96 10.84
0 2 0 2458.82 9.01
0 2 1 1992.86 6.10
0 2 4 431.65 5.45
0 4 0 2745.98 13.86
0 4 1 2251.38 10.67
0 4 2 4673.75 13.14
0 4 3 658.76 4.40
0 4 4 2012.35 6.96
0 6 -1 16.29 1.68
0 6 0 5466.70 24.77
0 6 2 5159.18 19.05
0 6 3 42.77 1.50
0 8 -1 839.92 12.83
0 8 0 385.09 8.05
0 8 1 868.41 11.02
0 8 2 143.04 4.13
1 -5 -1 6.48 0.76
1 -5 0 599.93 7.18
1 -3 -1 1339.35 6.28
1 -3 0 525.45 5.38
1 -3 1 340.62 5.37
1 1 -2 141.89 2.93
1 1 -1 1337.66 6.74
1 3 -1 1385.31 9.81
1 3 0 515.79 5.17
1 5 -1 5.32 1.11
1 5 1 26.61 1.51
1 5 2 6.20 0.80
1 5 3 4.21 0.65
1 7 -2 73.17 3.92
1 7 -1 917.76 12.10
1 7 0 30.77 2.25
1 7 1 1342.54 12.45
1 7 2 24.44 1.73
1 9 -1 43.40 3.39
1 9 0 82.20 4.16
1 9 1 27.13 2.43
1 9 2 185.84 5.23
1 11 0 23.93 3.04
1 11 1 200.52 6.89
2 -6 -1 1809.30 12.25
2 -4 -1 3703.26 14.02
2 -4 0 74.35 2.57
2 0 -2 2432.68 9.48
2 2 -2 12.38 1.12
2 2 -1 9190.36 22.18
2 4 -3 3173.30 21.01
2 4 -2 288.26 5.69
2 6 -3 1139.36 14.70
2 6 -1 1846.82 15.61
2 6 0 1002.01 10.70
2 6 1 1609.08 12.76
2 8 -2 189.72 6.55
2 8 -1 3023.39 23.65
2 8 0 64.41 3.44
2 8 1 2400.38 18.63
2 8 2 17.26 1.77
2 10 -2 172.76 7.27
2 10 -1 77.36 4.72
2 10 0 309.45 8.45
2 10 1 0.33 1.02
2 12 -1 914.04 17.46
2 12 0 411.58 11.17
3 -7 -2 102.50 2.85
3 -5 -2 3602.00 12.91
3 -5 -1 204.46 4.12
3 1 -3 40.33 1.84
3 1 -2 845.21 7.02
3 3 -4 66.65 3.28
3 3 -3 22.36 1.77
3 5 -4 1374.22 16.45
3 5 -3 146.70 4.98
3 5 -1 205.80 4.94
3 5 0 2819.03 17.02
3 5 1 436.45 6.60
3 7 -4 32.92 3.37
3 7 -3 26.05 2.67
3 7 -2 89.59 4.20
3 7 -1 86.86 3.90
3 7 0 9.24 1.54
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1 9 -4 146.93 6.63
1 9 -3 130.01 5.92
1 11 -4 7.61 2.32
1 11 -3 68.89 5.17
2 -2 1 6219.70 22.01
2 0 2 277.79 5.70
2 2 -3 6868.87 23.05
2 2 -2 13.43 0.91
2 4 -4 19.29 1.86
2 4 -3 3158.82 18.30
2 6 -5 791.21 13.20
2 6 -4 841.84 12.27
2 6 -3 1165.36 13.31
2 8 -5 1366.02 19.13
2 8 -4 16.45 2.54
2 8 -3 2265.11 21.66
2 10 -5 32.61 3.90
2 10 -4 263.81 9.06
2 10 -3 92.11 5.35
2 12 -3 824.54 17.20
3 -1 0 4769.37 16.49
3 -1 1 319.28 5.48
3 3 -3 21.22 1.37
3 5 -5 103.12 4.42
3 5 -4 1406.86 14.03
3 5 -3 152.10 4.31
3 7 -5 1.60 1.30
3 7 -4 34.35 2.82
3 9 -5 96.65 5.53
3 9 -4 554.65 11.93
3 11 -4 381.45 11.31
3 11 -3 36.04 3.95
4 -2 0 127.83 3.34
4 0 -1 0.57 0.35
4 0 0 1365.70 10.40
4 0 1 -0.11 0.65
4 2 -3 178.69 2.76
4 6 -5 -0.11 0.70
4 6 -4 1844.65 16.63
4 8 -4 87.03 4.47
4 10 -4 758.82 14.58
5 -1 -1 3458.31 14.44
5 -1 0 943.09 9.56
5 1 -2 337.82 2.91
5 5 -4 170.37 4.45
5 7 -4 52.87 3.16
5 9 -4 20.71 2.72
6 0 -2 335.85 3.36
6 0 -1 0.32 0.46
6 4 -4 7.88 0.87
6 6 -4 1.97 0.89
6 8 -4 109.53 4.73
7 -1 -1 183.45 4.34
7 1 -2 6094.07 18.93
7 1 -1 178.73 4.45
8 0 -2 210.62 3.93
8 2 -3 535.28 3.50
-1 -3 0 513.77 5.38
-1 -3 1 1344.06 9.04
-1 -3 2 124.41 2.96
-1 -3 3 1690.28 11.35
-1 -3 4 33.60 1.75
-1 -1 1 1367.12 5.86
-1 -1 2 156.08 2.17
-1 -1 3 496.22 4.16
-1 -1 4 88.08 1.81
0 -4 -1 2274.60 12.26
0 -4 0 2810.99 14.18
0 -4 1 2188.17 13.26
0 -2 -1 2044.90 7.85
0 -2 0 2504.34 9.36
0 -2 1 1983.76 9.33
0 -2 2 134.17 2.75
0 -2 3 639.34 6.41
0 -2 4 413.33 5.43
0 0 4 5177.05 12.31
0 2 0 2467.95 9.38
0 2 1 2045.06 7.94
0 2 2 134.92 1.98
0 2 3 625.10 3.94
0 4 1 2293.82 12.51
0 4 2 4754.82 17.33
0 4 3 655.98 6.20
0 6 1 18.10 1.63
0 6 2 5358.87 23.90
1 -5 -2 144.78 3.43
1 -3 -2 112.37 2.15
1 -3 -1 1335.90 7.97
1 -3 0 496.13 5.41
1 1 -1 1350.31 5.77
1 3 -1 1317.99 8.91
1 3 0 499.41 5.34
1 3 1 339.42 4.35
1 3 2 1.39 0.46
1 3 3 756.76 6.48
1 3 4 185.46 3.06
1 5 -1 5.66 1.04
1 5 0 567.53 7.41
1 5 1 26.88 1.72
1 7 0 26.79 2.18
1 7 1 1346.33 13.62
1 7 2 18.81 1.84
1 7 3 982.53 11.39
2 -4 -2 289.58 4.24
2 -4 -1 3651.32 16.26
2 -2 -2 13.36 0.65
2 2 -2 13.56 0.92
2 2 -1 8985.26 20.90
2 6 -2 2183.85 17.10
2 6 0 962.77 10.88
2 6 1 1572.88 13.73
2 6 2 257.93 5.61
2 6 3 1037.00 11.16
2 6 4 343.86 6.42
2 8 0 60.00 3.45
2 8 1 2339.15 19.76
2 8 2 16.07 1.94
2 8 3 1835.46 17.53
2 10 1 0.10 1.29
3 -5 -3 149.91 3.40
3 -3 -3 19.40 0.89
3 5 -3 150.14 4.36
3 5 -2 3655.19 20.37
3 5 0 2775.53 17.57
3 5 1 417.71 6.89
3 5 2 3837.90 20.98
3 5 3 252.71 5.60
3 5 4 2162.18 16.17
3 7 -2 101.76 4.23
3 7 -1 79.38 3.64
3 7 0 11.18 1.71
3 7 1 75.12 3.57
3 7 2 336.65 7.26
3 7 3 73.58 3.58
3 9 -1 90.29 4.58
3 9 0 983.58 14.35
3 9 1 190.69 6.39
3 9 2 519.74 10.41
3 9 3 358.32 8.78
3 11 1 66.98 4.70
3 11 2 573.84 12.68
4 -4 -3 312.92 4.63
4 0 -4 4474.88 9.89
4 2 -3 178.42 3.54
4 4 -4 1750.81 13.89
4 4 -3 309.17 5.75
4 4 -1 19.06 1.59
4 6 -3 10.96 1.62
4 6 -2 1189.11 13.15
4 6 -1 6.35 1.31
4 6 0 1408.06 14.23
4 6 1 31.39 2.35
4 6 2 633.62 9.85
4 6 3 48.06 3.00
4 8 -3 194.34 6.50
4 8 -2 289.18 7.66
4 8 0 107.75 4.69
4 8 1 162.81 5.72
4 8 2 149.18 5.55
4 8 3 150.97 5.67
4 10 -2 1319.17 18.75
4 10 -1 67.88 4.54
4 10 0 1046.59 16.23
4 10 1 47.55 3.80
4 10 2 1032.39 16.15
4 10 3 83.11 4.92
4 12 1 2.73 1.79
5 -3 -4 29.11 1.19
5 3 -4 33.37 1.90
5 3 -3 2881.14 16.89
5 5 -4 181.12 5.13
5 5 -3 21.79 1.99
5 5 -2 641.56 9.41
5 5 4 374.37 8.11
5 7 -4 52.29 3.44
5 7 -3 2368.48 20.90
5 7 -2 356.81 8.13
5 7 -1 3199.06 23.97
5 7 0 793.17 12.02
5 7 1 2330.42 20.70
5 7 2 416.92 9.07
5 7 3 1577.15 17.83
5 9 -3 386.73 9.91
5 9 -2 1.52 1.63
5 9 -1 919.76 14.71
5 9 0 2.04 1.56
5 9 1 959.92 15.00
5 9 2 43.13 3.61
5 9 3 727.22 13.49
5 11 -2 477.08 12.37
5 11 -1 214.91 8.30
5 11 0 476.00 12.05
5 11 1 216.26 8.27
5 11 2 451.76 11.92
6 2 -4 17.29 1.40
6 4 -5 216.18 5.34
6 4 -4 6.43 1.25
6 4 -3 106.20 3.88
6 6 -4 0.52 0.97
6 6 -3 452.66 8.92
6 6 -2 194.44 5.95
6 6 -1 369.32 8.13
6 6 0 1.47 1.11
6 6 1 243.76 6.86
6 6 2 -0.14 1.07
6 6 3 154.39 5.81
6 8 -4 106.29 5.22
6 8 -3 551.38 11.23
6 8 -2 33.82 3.16
6 8 -1 596.22 11.59
6 8 0 238.41 7.45
6 8 1 564.35 11.46
6 8 2 140.85 6.02
6 8 3 207.08 7.33
6 10 -3 71.44 4.99
6 10 -2 17.41 2.87
6 10 -1 73.98 4.87
6 10 0 8.86 2.47
6 10 1 8.05 2.39
6 10 2 21.29 3.27
7 3 -5 385.40 6.80
7 3 -4 430.06 7.49
7 5 -5 97.38 4.14
7 5 -4 3429.36 23.85
7 5 -3 219.96 6.23
7 5 -2 3754.72 25.39
7 7 -5 238.15 7.44
7 7 -4 400.03 9.42
7 7 -3 250.49 7.48
7 7 -2 464.71 10.12
7 7 -1 223.39 7.12
7 7 0 757.01 13.02
7 7 1 162.64 6.33
7 7 2 177.70 6.77
7 7 3 102.89 5.41
7 9 -4 647.89 13.56
7 9 -3 662.82 13.54
7 9 -2 1130.49 17.51
7 9 -1 805.10 14.79
7 9 0 933.18 15.98
7 9 1 587.14 12.96
7 9 2 1150.18 18.34
7 9 3 289.55 9.47
7 11 -2 985.67 18.40
7 11 -1 13.87 3.09
7 11 0 627.54 14.63
7 11 1 1.16 1.89
8 2 -5 381.04 6.82
8 4 -5 148.56 4.94
8 4 -4 315.61 7.35
8 6 -5 124.55 5.25
8 6 -4 3.94 1.60
8 6 -3 235.27 7.20
8 6 -2 51.84 3.66
8 6 -1 341.22 8.72
8 8 -5 103.64 5.58
8 8 -4 54.03 4.19
8 8 -3 111.88 5.67
8 8 -2 30.13 3.34
8 8 -1 199.30 7.45
8 8 0 98.67 5.47
8 8 1 269.43 8.91
8 8 2 69.01 4.98
8 8 3 315.29 9.93
8 10 -4 62.11 5.10
8 10 -3 2.62 2.07
8 10 -2 33.50 4.01
8 10 -1 25.53 3.53
8 10 0 28.81 3.72
8 10 1 15.14 3.22
9 1 -5 840.09 10.48
9 3 -5 2787.23 21.11
9 5 -5 11.02 1.94
9 5 -4 622.54 11.47
9 5 -3 1.09 1.22
9 7 -5 1015.42 16.03
9 7 -4 550.39 11.99
9 7 -3 1423.32 19.22
9 7 -2 270.90 8.62
9 7 0 188.81 7.42
9 7 1 1333.61 19.56
9 7 2 207.93 8.11
9 7 3 859.26 16.35
9 9 -5 533.76 13.16
9 9 -4 8.56 2.52
9 9 -3 737.60 15.31
9 9 -2 74.23 5.34
9 9 -1 497.12 12.71
9 9 0 72.56 5.27
9 9 1 387.08 11.62
10 2 -5 -0.17 0.66
10 4 -5 20.88 2.46
10 4 -4 795.48 13.14
10 6 -5 6.86 1.94
10 6 -4 477.40 11.20
10 6 -3 8.39 2.45
10 6 -2 303.47 9.12
10 8 -5 9.31 2.78
10 8 -4 41.77 4.10
10 8 -3 28.32 3.60
10 8 -2 104.50 6.03
10 8 -1 86.87 5.64
10 8 0 1.48 1.56
10 8 1 175.07 8.09
11 3 -5 239.54 7.27
11 5 -5 12.64 2.54
11 5 -4 917.61 15.58
11 7 -5 17.85 3.07
11 7 -4 74.18 5.27
11 7 -3 27.82 3.53
11 7 -2 64.98 5.09
11 7 -1 35.50 4.13
11 7 0 26.39 3.62
11 7 1 44.69 4.48
12 4 -5 318.59 9.27
12 6 -5 237.41 8.73
12 6 -4 171.34 7.59
12 6 -3 289.67 9.80
13 5 -4 24.29 3.68
0 0 0 0.00 0.00
TITL Zn As O3
CELL 0.71073 10.1061 9.0308 5.2801 90.000 108.374 90.000
ZERR 4.00 0.0010 0.0008 0.0005 0.000 0.007 0.000
SPGR C 2/c
SFAC ZN AS O
UNIT 4 4 12
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 43089
_shelx_res_file
;
TITL
CELL 0.71073 10.1061 9.0308 5.2801 90 108.374 90
ZERR 4 0.001 0.0008 0.0005 0 0.007 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC As O Zn
UNIT 8 24 4
L.S. 10
PLAN 20
TEMP 27
CONF
CONN 0 Zn1
list 4
MORE -1
fmap 2 53
acta 60
WGHT 0.012700 0.509000
EXTI 0.003497
FVAR 0.35039
ZN1 3 0.000000 0.108005 0.250000 10.50000 0.00662 0.00985 =
0.00828 0.00000 0.00168 0.00000
AS1 1 0.214680 0.405389 0.245227 11.00000 0.00579 0.00774 =
0.00560 -0.00034 0.00169 -0.00148
O1 2 0.361566 -0.004601 0.044919 11.00000 0.00779 0.02092 =
0.00742 0.00556 0.00212 0.00008
O2 2 0.385662 0.427236 0.352056 11.00000 0.00566 0.01184 =
0.00769 0.00082 0.00081 -0.00084
O3 2 0.154280 0.236342 0.199040 11.00000 0.01391 0.00936 =
0.01717 -0.00198 0.00606 -0.00517
HKLF 4
END
WGHT 0.0127 0.5090
Q1 1 0.1943 0.3149 0.2063 11.00000 0.05 0.40
Q2 1 0.3455 0.4770 0.4607 11.00000 0.05 0.37
Q3 1 0.3213 0.4209 0.3771 11.00000 0.05 0.33
Q4 1 0.3024 0.0060 -0.0907 11.00000 0.05 0.33
Q5 1 0.3278 -0.0453 0.0945 11.00000 0.05 0.29
Q6 1 0.4235 -0.0185 0.0991 11.00000 0.05 0.28
Q7 1 0.3795 0.3370 0.5338 11.00000 0.05 0.27
Q8 1 0.0922 0.1841 0.2462 11.00000 0.05 0.27
Q9 1 0.0465 0.2601 0.1731 11.00000 0.05 0.26
Q10 1 0.3355 0.0759 0.0134 11.00000 0.05 0.26
Q11 1 0.4162 0.4191 0.4978 11.00000 0.05 0.25
Q12 1 0.4234 0.0387 0.0165 11.00000 0.05 0.25
Q13 1 0.3255 0.3629 0.2346 11.00000 0.05 0.24
Q14 1 0.1336 0.2812 0.1102 11.00000 0.05 0.24
Q15 1 0.2167 0.2244 0.2735 11.00000 0.05 0.23
Q16 1 0.0557 0.2842 0.4664 11.00000 0.05 0.22
Q17 1 0.4327 0.1415 0.0473 11.00000 0.05 0.21
Q18 1 0.4018 0.3802 0.3557 11.00000 0.05 0.21
Q19 1 0.4033 0.4853 0.3531 11.00000 0.05 0.21
Q20 1 0.1709 0.2129 0.1486 11.00000 0.05 0.20
;
_shelx_res_checksum 42243
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Zn Zn1 0.000000 0.10801(2) 0.250000 0.00841(6) Uani d 1 . .
As As1 0.21468(2) 0.40539(2) 0.24523(3) 0.00640(5) Uani d 1 . .
O O1 0.36157(10) -0.00460(12) 0.04492(19) 0.0121(2) Uani d 1 . .
O O2 0.38566(10) 0.42724(11) 0.35206(19) 0.00870(17) Uani d 1 . .
O O3 0.15428(11) 0.23634(11) 0.1990(2) 0.0132(2) Uani 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
Zn1 0.00662(11) 0.00985(11) 0.00828(10) 0.000 0.00168(8) 0.000
As1 0.00579(7) 0.00774(8) 0.00560(7) -0.00148(4) 0.00169(5) -0.00034(4)
O1 0.0078(4) 0.0209(5) 0.0074(4) 0.0001(4) 0.0021(3) 0.0056(4)
O2 0.0057(4) 0.0118(4) 0.0077(4) -0.0008(3) 0.0008(3) 0.0008(3)
O3 0.0139(5) 0.0094(4) 0.0172(5) -0.0052(4) 0.0061(4) -0.0020(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 O3 . 2 110.28(6) ?
O3 Zn1 O2 . 8_455 99.15(4) ?
O3 Zn1 O2 2 8_455 90.92(4) ?
O3 Zn1 O2 . 7_556 90.92(4) ?
O3 Zn1 O2 2 7_556 99.15(4) ?
O2 Zn1 O2 8_455 7_556 162.38(6) ?
O3 Zn1 O2 . 3_445 163.24(4) ?
O3 Zn1 O2 2 3_445 84.54(4) ?
O2 Zn1 O2 8_455 3_445 88.05(3) ?
O2 Zn1 O2 7_556 3_445 78.64(4) ?
O3 Zn1 O2 . 4_545 84.54(4) ?
O3 Zn1 O2 2 4_545 163.24(4) ?
O2 Zn1 O2 8_455 4_545 78.64(4) ?
O2 Zn1 O2 7_556 4_545 88.05(3) ?
O2 Zn1 O2 3_445 4_545 82.06(5) ?
O3 As1 O2 . . 117.65(5) ?
O3 As1 O1 . 7 108.08(5) ?
O2 As1 O1 . 7 111.48(5) ?
O3 As1 O1 . 4 108.20(5) ?
O2 As1 O1 . 4 110.65(5) ?
O1 As1 O1 7 4 99.15(3) ?
As1 O1 As1 7 4_545 130.01(6) ?
As1 O2 Zn1 . 7_556 121.02(5) ?
As1 O2 Zn1 . 3 126.04(5) ?
Zn1 O2 Zn1 7_556 3 101.35(4) ?
As1 O3 Zn1 . . 141.36(6) ?
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
Zn1 O3 . 2.0276(10) y
Zn1 O3 2 2.0276(10) ?
Zn1 O2 8_455 2.0786(10) ?
Zn1 O2 7_556 2.0786(10) y
Zn1 O2 3_445 2.1640(10) y
Zn1 O2 4_545 2.1640(10) ?
As1 O3 . 1.6336(10) y
As1 O2 . 1.6518(10) y
As1 O1 7 1.7319(10) y
As1 O1 4 1.7379(10) y
loop_
_refln_index_h
_refln_index_k
_refln_index_l
-4 10 -3
-3 11 -3
-2 8 -3
-1 9 -3
-4 8 -3
-1 11 -3
0 10 -3
-5 3 -2
-5 9 -3
-3 7 -3
-1 1 -1
3 1 1
4 8 -2
-7 1 -1
-1 7 -3
0 8 -3
4 2 1
-11 1 0
-9 5 -2
-2 -2 2
0 12 -3
-10 6 -2
-8 4 -2
1 11 -3
-4 6 -3
-2 6 -3
2 0 2
-12 4 -1
-11 3 -1
-5 -1 0
-7 3 -2
1 7 -3
2 10 -3
-7 7 -3
-6 6 -3
-3 5 -3
0 6 -3
-10 0 0
-4 2 -2
2 8 -3
-5 5 -3
4 4 -1
-1 5 -3
-10 4 -2
-9 1 -1
-7 -1 0
-6 2 -2
-11 5 -2
-9 3 -2
-8 6 -3
-4 0 -1
-1 -1 1
3 9 -3
-7 5 -3
-4 4 -3
-2 4 -3
-6 4 -3
-3 -1 0
-3 9 -4
-2 10 -4
-8 2 -2
-1 9 -4
-1 11 -4
2 6 -3
-4 8 -4
-2 8 -4
1 5 -3
-4 -2 2
0 10 -4
2 2 -1
-3 7 -4
3 7 -3
-9 5 -3
-8 0 -1
-4 -2 3
0 4 -3
0 8 -4
-8 4 -3
-5 1 -2
-5 3 -3
-3 3 -3
-1 -1 2
-1 7 -4
1 11 -4
-4 6 -4
-3 1 -2
-2 0 -1
1 9 -4
-11 1 -1
-11 3 -2
-2 6 -4
-7 1 -2
-7 3 -3
-6 6 -4
2 10 -4
4 8 -3
-10 2 -2
-8 -2 1
-3 5 -4
1 7 -4
-5 5 -4
0 6 -4
-10 4 -3
2 8 -4
-4 2 -3
-1 5 -4
-10 0 -1
-9 1 -2
-9 3 -3
-7 5 -4
-6 -2 3
-6 2 -3
5 5 1
-4 4 -4
3 9 -4
-2 4 -4
2 4 -3
3 5 -3
-6 4 -4
-2 8 -5
-1 9 -5
-8 2 -3
-6 0 -2
-3 7 -5
1 1 -1
-4 0 -2
1 5 -4
2 6 -4
4 6 -3
-8 -2 2
-8 4 -4
-1 7 -5
0 8 -5
-11 3 -3
-5 3 -4
1 9 -5
3 7 -4
-8 0 -2
-5 1 -3
-3 3 -4
-2 6 -5
0 4 -4
1 1 2
-7 1 -3
-7 3 -4
-3 1 -3
2 2 2
-10 2 -3
-9 -1 -1
4 8 -4
-5 5 -5
-3 5 -5
-1 3 -4
1 7 -5
3 3 -2
4 4 1
0 6 -5
2 8 -5
-4 2 -4
-1 5 -5
-10 0 -2
-9 1 -3
-9 3 -4
-6 2 -4
-3 -1 -1
2 2 -2
-4 4 -5
3 9 -5
-3 -1 2
-6 4 -5
-2 2 -4
-2 4 -5
-8 -2 0
-8 2 -4
2 4 -4
3 5 -4
-6 0 -3
3 3 1
-7 -1 -2
-5 -1 3
-4 0 -3
1 3 -4
1 5 -5
2 6 -5
-6 -2 0
-5 -1 -2
1 1 1
3 7 -5
4 6 -4
-5 3 -5
-3 3 -5
0 4 -5
1 1 -2
-8 0 -3
-5 1 -4
2 2 1
5 5 -2
-9 -1 -2
-7 1 -4
-3 1 -4
0 2 -4
-1 3 -5
1 7 -6
4 4 0
4 8 -5
-2 0 -3
0 6 -6
5 7 -4
2 8 -6
-4 2 -5
-1 5 -6
-9 1 -4
-6 2 -5
-2 2 -5
-1 1 -4
-2 4 -6
2 4 -5
3 5 -5
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