#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:37:25 +0200 (Sat, 02 May 2026) $
#$Revision: 305685 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251926.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_7251926
loop_
_publ_author_name
'Kornyakov, Ilya V.'
'Bubnova, Olga'
'Kalinichev, Alexey A.'
'Likholetova, Marina V.'
'Krivovichev, Sergey V.'
_publ_section_title
;
 Subtle symmetry breaking in averievite-related compounds, (MX)Cu5O2(VO4)2
 (MX = CsBr, CsI, RbBr, RbI and KI)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00495K
_journal_year                    2026
_chemical_formula_moiety         '6(I0.167), Cu5 O10 V2, K'
_chemical_formula_sum            'Cu5 I K O10 V2'
_chemical_formula_weight         745.58
_space_group_crystal_system      trigonal
_space_group_IT_number           157
_space_group_name_Hall           'P 3 -2'
_space_group_name_H-M_alt        'P 3 1 m'
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-13 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.1188(2)
_cell_length_b                   11.1188(2)
_cell_length_c                   8.3948(2)
_cell_measurement_reflns_used    14057
_cell_measurement_temperature    400.0(1)
_cell_measurement_theta_max      41.5510
_cell_measurement_theta_min      2.4080
_cell_volume                     898.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.0(1)
_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 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -18.00   0.50    1.00    --  -35.40 135.00  61.78  140
  2  ω    -50.00  37.00   0.50    1.00    --  -35.40  57.00 120.00  174
  3  ω   -107.00 -61.00   0.50    1.00    --  -35.40 -77.00 120.00   92
  4  ω   -107.00 -41.00   0.50    1.00    --  -35.40-178.00 -90.00  132
  5  ω   -107.00 -13.00   0.50    1.00    --  -35.40 -77.00   0.00  188
  6  ω    -40.00  27.00   0.50    1.00    --   34.15 -19.00 -60.00  134
  7  ω     19.00 106.00   0.50    1.00    --   34.15  57.00-150.00  174
  8  ω     19.00 106.00   0.50    1.00    --   34.15  57.00 -30.00  174
  9  ω     39.00 107.00   0.50    1.00    --   34.15-178.00 -60.00  136
 10  ω     18.00  86.00   0.50    1.00    --   34.15-134.00   3.33  136
 11  ω     22.00 107.00   0.50    1.00    --   34.15  38.00 120.00  170
 12  ω     22.00 107.00   0.50    1.00    --   34.15  38.00 -90.00  170
 13  ω      9.00  43.00   0.50    1.00    --   34.15  82.00-123.07   68
 14  ω      7.00  43.00   0.50    1.00    --   34.15  88.00 -35.54   72
 15  ω      4.00  34.00   0.50    1.00    --   34.15  93.00  40.64   60
 16  ω      3.00  31.00   0.50    1.00    --   34.15  95.00 123.76   56
 17  ω     42.00 106.00   0.50    1.00    --   34.15 178.00 -30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0598836000
_diffrn_orient_matrix_UB_12      -0.0008973000
_diffrn_orient_matrix_UB_13      0.0274370000
_diffrn_orient_matrix_UB_21      -0.0356165000
_diffrn_orient_matrix_UB_22      -0.0733840000
_diffrn_orient_matrix_UB_23      -0.0072473000
_diffrn_orient_matrix_UB_31      0.0239021000
_diffrn_orient_matrix_UB_32      0.0063697000
_diffrn_orient_matrix_UB_33      -0.0795704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.967
_diffrn_reflns_theta_min         2.115
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.153
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.132
_exptl_crystal_description       plate
_exptl_crystal_F_000             1029
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.082
_refine_diff_density_max         2.461
_refine_diff_density_min         -2.094
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_coef       0.0078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+1.1483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3467
_reflns_number_total             4389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00495k2.cif
_cod_data_source_block           vki_400_00
_cod_original_cell_volume        898.79(4)
_cod_database_code               7251926
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'K3 I3 Cu15 V6 O30'
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(6)
 0.45(6)
2. Others
 Sof(K1D)=0.33333*(1-FVAR(2))
 Sof(K1C)=0.33333*FVAR(2)
 Sof(K1B)=0.16667*(1-FVAR(3))
 Sof(K1A)=0.16667*FVAR(3)
 Sof(I1B)=0.16667*(1-FVAR(4))
 Sof(I1A)=0.16667*FVAR(4)
 Sof(I1D)=0.33333*(1-FVAR(5))
 Sof(I1C)=0.33333*FVAR(5)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
I1A I 1.0000 1.0000 0.451(2) 0.0357(15) Uani 0.88(8) 6 d S T P . .
I1B I 1.0000 1.0000 0.500(16) 0.040(12) Uani 0.12(8) 6 d S T P . .
I1C I 0.3333 0.6667 0.538(2) 0.0328(15) Uani 0.58(6) 3 d S T P . .
I1D I 0.3333 0.6667 0.488(3) 0.032(3) Uani 0.42(6) 3 d S T P . .
Cu1A Cu 0.34843(12) 0.34843(12) 0.7678(3) 0.0271(4) Uani 1 2 d S T P . .
Cu1B Cu 0.68173(14) 0.68173(14) 0.2244(3) 0.0210(3) Uani 1 2 d S T P . .
Cu2A Cu 0.50790(11) 0.50790(11) 0.4938(2) 0.01551(18) Uani 1 2 d S T P . .
Cu2B Cu 0.83689(12) 0.66659(11) 0.4967(2) 0.01620(13) Uani 1 1 d . . . . .
V1A V 0.34102(12) 0.34102(12) 0.1892(3) 0.0125(3) Uani 1 2 d S T P . .
V1B V 0.67512(13) 0.67512(13) 0.8038(3) 0.0115(3) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.856(2) 0.084(5) Uani 0.72(3) 6 d S T P . .
K1B K 1.0000 1.0000 0.023(5) 0.083(10) Uani 0.28(3) 6 d S T P . .
K1C K 0.298(2) 0.632(2) 0.108(3) 0.098(10) Uani 0.201(14) 1 d . . P . .
K1D K 0.3333 0.6667 0.011(4) 0.140(15) Uani 0.40(4) 3 d S T P . .
O1A O 0.3440(8) 0.3440(8) -0.0163(16) 0.032(3) Uani 1 2 d S T P . .
O1B O 0.6783(8) 0.6783(8) 0.9955(15) 0.024(2) Uani 1 2 d S T P . .
O2A O 0.3454(6) 0.1955(8) 0.2573(10) 0.0223(12) Uani 1 1 d . . . . .
O2B O 0.4889(8) 0.4889(8) 0.2578(13) 0.0254(18) Uani 1 2 d S T P . .
O2C O 0.5280(7) 0.5280(7) 0.7334(11) 0.0235(16) Uani 1 2 d S T P . .
O2D O 0.8223(7) 0.6786(6) 0.7339(10) 0.0228(13) Uani 1 1 d . . . . .
O3A O 0.3406(5) 0.3406(5) 0.5382(11) 0.0098(13) Uani 1 2 d S T P . .
O3B O 0.6756(6) 0.6756(6) 0.4483(13) 0.0138(15) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
V V 0.3005 0.5294 '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
8 7 2 0.0609
10 6 -2 0.0646
2 -3 -12 0.0481
-8 -7 -4 0.0686
-2 3 12 0.0439
-10 -6 2 0.0621
-13 14 0 0.0705
-9 12 -7 0.0681
1 3 -11 0.0457
13 -14 -1 0.0752
-1 -3 11 0.0343
2 0 12 0.0434
15 -3 1 0.0752
-3 0 -12 0.0512
-15 3 -1 0.0733
-5 10 9 0.0543
-2 15 1 0.0589
1 12 -5 0.0613
5 -10 -9 0.0570
2 -14 0 0.0590
-3 -8 8 0.0460
-9 15 1 0.0604
-7 15 -3 0.0597
8 -16 0 0.0554
9 -13 -6 0.0650
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
Cu2A Cu1A Cu2B 67.26(7) . 5_565 ?
Cu2A Cu1A Cu2B 67.26(7) . 2_655 ?
Cu2B Cu1A Cu2B 63.94(7) 2_655 5_565 ?
O1A Cu1A Cu2A 143.9(3) 1_556 . ?
O1A Cu1A Cu2B 139.21(19) 1_556 5_565 ?
O1A Cu1A Cu2B 139.21(19) 1_556 2_655 ?
O1A Cu1A O2C 99.8(4) 1_556 . ?
O1A Cu1A O2D 96.6(3) 1_556 2_655 ?
O1A Cu1A O2D 96.6(3) 1_556 5_565 ?
O1A Cu1A O3A 175.9(3) 1_556 . ?
O2C Cu1A Cu2A 44.2(3) . . ?
O2C Cu1A Cu2B 104.4(2) . 5_565 ?
O2C Cu1A Cu2B 104.4(2) . 2_655 ?
O2C Cu1A O2D 124.8(2) . 2_655 ?
O2C Cu1A O2D 124.8(2) . 5_565 ?
O2D Cu1A Cu2A 105.0(2) 2_655 . ?
O2D Cu1A Cu2A 105.0(2) 5_565 . ?
O2D Cu1A Cu2B 95.9(2) 5_565 2_655 ?
O2D Cu1A Cu2B 95.9(2) 2_655 5_565 ?
O2D Cu1A Cu2B 42.6(2) 5_565 5_565 ?
O2D Cu1A Cu2B 42.6(2) 2_655 2_655 ?
O2D Cu1A O2D 104.7(3) 5_565 2_655 ?
O3A Cu1A Cu2A 40.22(17) . . ?
O3A Cu1A Cu2B 38.48(9) . 2_655 ?
O3A Cu1A Cu2B 38.48(9) . 5_565 ?
O3A Cu1A O2C 84.4(3) . . ?
O3A Cu1A O2D 80.9(2) . 2_655 ?
O3A Cu1A O2D 80.9(2) . 5_565 ?
Cu2B Cu1B Cu2A 65.02(6) 4 . ?
Cu2B Cu1B Cu2A 65.02(6) . . ?
Cu2B Cu1B Cu2B 68.35(7) . 4 ?
O1B Cu1B Cu2A 138.3(3) 1_554 . ?
O1B Cu1B Cu2B 142.03(12) 1_554 4 ?
O1B Cu1B Cu2B 142.03(12) 1_554 . ?
O1B Cu1B O2A 98.2(3) 1_554 6_665 ?
O1B Cu1B O2A 98.2(3) 1_554 3_665 ?
O1B Cu1B O2B 96.3(4) 1_554 . ?
O2A Cu1B Cu2A 98.4(2) 6_665 . ?
O2A Cu1B Cu2A 98.4(2) 3_665 . ?
O2A Cu1B Cu2B 43.9(2) 6_665 4 ?
O2A Cu1B Cu2B 107.9(2) 3_665 4 ?
O2A Cu1B Cu2B 43.9(2) 3_665 . ?
O2A Cu1B Cu2B 107.9(2) 6_665 . ?
O2A Cu1B O2A 132.3(3) 3_665 6_665 ?
O2A Cu1B O2B 111.15(18) 6_665 . ?
O2A Cu1B O2B 111.15(18) 3_665 . ?
O2B Cu1B Cu2A 42.0(3) . . ?
O2B Cu1B Cu2B 99.4(2) . 4 ?
O2B Cu1B Cu2B 99.4(2) . . ?
O3B Cu1B Cu2A 38.4(2) . . ?
O3B Cu1B Cu2B 39.37(10) . . ?
O3B Cu1B Cu2B 39.37(10) . 4 ?
O3B Cu1B O1B 176.8(3) . 1_554 ?
O3B Cu1B O2A 83.1(3) . 6_665 ?
O3B Cu1B O2A 83.1(3) . 3_665 ?
O3B Cu1B O2B 80.5(3) . . ?
Cu1A Cu2A Cu1B 177.12(9) . . ?
O2B Cu2A Cu1A 136.3(3) . . ?
O2B Cu2A Cu1B 46.6(3) . . ?
O2B Cu2A O2C 179.7(5) . . ?
O2C Cu2A Cu1A 44.0(2) . . ?
O2C Cu2A Cu1B 133.1(2) . . ?
O3A Cu2A Cu1A 41.0(3) . . ?
O3A Cu2A Cu1B 141.8(3) . . ?
O3A Cu2A O2B 95.3(4) . . ?
O3A Cu2A O2C 85.0(4) . . ?
O3A Cu2A O3B 179.7(6) . . ?
O3B Cu2A Cu1A 139.2(4) . . ?
O3B Cu2A Cu1B 37.9(3) . . ?
O3B Cu2A O2B 84.5(5) . . ?
O3B Cu2A O2C 95.2(4) . . ?
Cu1B Cu2B Cu1A 178.54(8) . 3_665 ?
O2A Cu2B Cu1A 133.7(2) 3_665 3_665 ?
O2A Cu2B Cu1B 44.8(2) 3_665 . ?
O2D Cu2B Cu1A 46.8(2) . 3_665 ?
O2D Cu2B Cu1B 134.7(2) . . ?
O2D Cu2B O2A 179.5(4) . 3_665 ?
O3A Cu2B Cu1A 39.5(3) 3_665 3_665 ?
O3A Cu2B Cu1B 139.0(3) 3_665 . ?
O3A Cu2B O2A 94.4(4) 3_665 3_665 ?
O3A Cu2B O2D 86.1(4) 3_665 . ?
O3A Cu2B O3B 178.1(6) 3_665 . ?
O3B Cu2B Cu1A 142.3(4) . 3_665 ?
O3B Cu2B Cu1B 39.2(3) . . ?
O3B Cu2B O2A 83.8(4) . 3_665 ?
O3B Cu2B O2D 95.7(4) . . ?
O1A V1A O2A 109.7(3) . 4 ?
O1A V1A O2A 109.7(3) . . ?
O1A V1A O2B 108.2(5) . . ?
O2A V1A O2A 112.1(4) 4 . ?
O2A V1A O2B 108.5(3) 4 . ?
O2A V1A O2B 108.5(3) . . ?
O1B V1B O2C 111.1(5) . . ?
O1B V1B O2D 109.3(3) . 4 ?
O1B V1B O2D 109.3(3) . . ?
O2D V1B O2C 110.0(3) 4 . ?
O2D V1B O2C 110.0(3) . . ?
O2D V1B O2D 107.1(5) . 4 ?
V1A O1A Cu1A 179.6(8) . 1_554 ?
V1B O1B Cu1B 179.9(10) . 1_556 ?
Cu2B O2A Cu1B 91.3(3) 2_655 2_655 ?
V1A O2A Cu1B 151.7(5) . 2_655 ?
V1A O2A Cu2B 115.1(4) . 2_655 ?
Cu2A O2B Cu1B 91.4(4) . . ?
V1A O2B Cu1B 153.2(7) . . ?
V1A O2B Cu2A 115.4(5) . . ?
Cu1A O2C Cu2A 91.9(3) . . ?
V1B O2C Cu1A 151.9(6) . . ?
V1B O2C Cu2A 116.2(5) . . ?
Cu2B O2D Cu1A 90.7(3) . 3_665 ?
V1B O2D Cu1A 151.3(5) . 3_665 ?
V1B O2D Cu2B 116.4(4) . . ?
Cu2A O3A Cu1A 98.7(3) . . ?
Cu2B O3A Cu1A 102.0(3) 2_655 . ?
Cu2B O3A Cu1A 102.0(3) 5_565 . ?
Cu2B O3A Cu2A 118.4(2) 5_565 . ?
Cu2B O3A Cu2A 118.4(2) 2_655 . ?
Cu2B O3A Cu2B 112.7(3) 2_655 5_565 ?
Cu1B O3B Cu2A 103.7(4) . . ?
Cu1B O3B Cu2B 101.5(4) . . ?
Cu1B O3B Cu2B 101.5(4) . 4 ?
Cu2B O3B Cu2A 113.3(3) 4 . ?
Cu2B O3B Cu2A 113.3(3) . . ?
Cu2B O3B Cu2B 120.4(4) . 4 ?
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
Cu1A Cu2A 2.904(3) . ?
Cu1A Cu2B 2.966(3) 5_565 ?
Cu1A Cu2B 2.966(3) 2_655 ?
Cu1A O1A 1.813(13) 1_556 ?
Cu1A O2C 2.017(8) . ?
Cu1A O2D 2.161(7) 5_565 ?
Cu1A O2D 2.161(7) 2_655 ?
Cu1A O3A 1.930(9) . ?
Cu1B Cu2A 2.975(3) . ?
Cu1B Cu2B 2.919(2) 4 ?
Cu1B Cu2B 2.919(2) . ?
Cu1B O1B 1.922(12) 1_554 ?
Cu1B O2A 2.059(8) 3_665 ?
Cu1B O2A 2.059(8) 6_665 ?
Cu1B O2B 2.162(10) . ?
Cu1B O3B 1.881(10) . ?
Cu2A O2B 1.992(11) . ?
Cu2A O2C 2.024(9) . ?
Cu2A O3A 1.897(6) . ?
Cu2A O3B 1.904(7) . ?
Cu2B Cu1A 2.966(3) 3_665 ?
Cu2B O2A 2.024(8) 3_665 ?
Cu2B O2D 2.007(8) . ?
Cu2B O3A 1.887(4) 3_665 ?
Cu2B O3B 1.890(4) . ?
V1A O1A 1.725(14) . ?
V1A O2A 1.740(7) 4 ?
V1A O2A 1.740(7) . ?
V1A O2B 1.743(10) . ?
V1B O1B 1.609(13) . ?
V1B O2C 1.739(8) . ?
V1B O2D 1.721(7) 4 ?
V1B O2D 1.721(7) . ?
O1A Cu1A 1.813(13) 1_554 ?
O1B Cu1B 1.922(12) 1_556 ?
O2A Cu1B 2.059(8) 2_655 ?
O2A Cu2B 2.024(8) 2_655 ?
O2D Cu1A 2.161(7) 3_665 ?
O3A Cu2B 1.887(4) 5_565 ?
O3A Cu2B 1.887(4) 2_655 ?
O3B Cu2B 1.890(4) 4 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1A Cu2A O3A Cu2B -108.8(5) . . . 2_655 ?
Cu1A Cu2A O3A Cu2B 108.8(5) . . . 5_565 ?
Cu1A Cu2B O3B Cu1B 179.86(10) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -69.7(6) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 69.1(7) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 71.2(5) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -71.2(5) . . . 5_565 ?
Cu1B Cu2B O3B Cu2A 110.5(6) . . . . ?
Cu1B Cu2B O3B Cu2B -110.8(6) . . . 4 ?
Cu2A Cu1B O3B Cu2B -117.7(2) . . . 4 ?
Cu2A Cu1B O3B Cu2B 117.7(2) . . . . ?
Cu2B Cu1B O3B Cu2A -117.7(2) . . . . ?
Cu2B Cu1B O3B Cu2A 117.7(2) 4 . . . ?
Cu2B Cu1B O3B Cu2B -124.6(4) 4 . . . ?
Cu2B Cu1B O3B Cu2B 124.6(4) . . . 4 ?
O1A V1A O2A Cu1B -19.7(8) . . . 2_655 ?
O1A V1A O2A Cu2B -177.3(4) . . . 2_655 ?
O1A V1A O2B Cu1B 0.000(1) . . . . ?
O1A V1A O2B Cu2A 180.000(0) . . . . ?
O1B V1B O2C Cu1A 0.000(2) . . . . ?
O1B V1B O2C Cu2A 180.000(0) . . . . ?
O1B V1B O2D Cu1A 18.2(9) . . . 3_665 ?
O1B V1B O2D Cu2B 177.3(4) . . . . ?
O2A Cu1B O3B Cu2A 112.89(16) 6_665 . . . ?
O2A Cu1B O3B Cu2A -112.89(16) 3_665 . . . ?
O2A Cu1B O3B Cu2B 4.8(2) 3_665 . . . ?
O2A Cu1B O3B Cu2B -4.8(2) 6_665 . . 4 ?
O2A Cu1B O3B Cu2B -129.4(3) 6_665 . . . ?
O2A Cu1B O3B Cu2B 129.4(3) 3_665 . . 4 ?
O2A Cu2B O3B Cu1B -4.9(2) 3_665 . . . ?
O2A Cu2B O3B Cu2A 105.6(5) 3_665 . . . ?
O2A Cu2B O3B Cu2B -115.6(6) 3_665 . . 4 ?
O2A V1A O2A Cu1B 102.5(9) 4 . . 2_655 ?
O2A V1A O2A Cu2B -55.0(6) 4 . . 2_655 ?
O2A V1A O2B Cu1B 119.0(4) . . . . ?
O2A V1A O2B Cu1B -119.0(4) 4 . . . ?
O2A V1A O2B Cu2A -61.0(4) . . . . ?
O2A V1A O2B Cu2A 61.0(4) 4 . . . ?
O2B Cu1B O3B Cu2A 0.000(0) . . . . ?
O2B Cu1B O3B Cu2B -117.7(2) . . . 4 ?
O2B Cu1B O3B Cu2B 117.7(2) . . . . ?
O2B Cu2A O3A Cu1A 180.000(0) . . . . ?
O2B Cu2A O3A Cu2B 71.2(5) . . . 2_655 ?
O2B Cu2A O3A Cu2B -71.2(5) . . . 5_565 ?
O2B V1A O2A Cu1B -137.8(7) . . . 2_655 ?
O2B V1A O2A Cu2B 64.7(5) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.000(0) . . . . ?
O2C Cu2A O3A Cu2B -108.8(5) . . . 2_655 ?
O2C Cu2A O3A Cu2B 108.8(5) . . . 5_565 ?
O2C V1B O2D Cu1A -104.1(9) . . . 3_665 ?
O2C V1B O2D Cu2B 55.1(5) . . . . ?
O2D Cu2B O3B Cu1B 175.1(3) . . . . ?
O2D Cu2B O3B Cu2A -74.4(5) . . . . ?
O2D Cu2B O3B Cu2B 64.4(6) . . . 4 ?
O2D V1B O2C Cu1A -121.2(4) 4 . . . ?
O2D V1B O2C Cu1A 121.2(4) . . . . ?
O2D V1B O2C Cu2A -58.8(4) . . . . ?
O2D V1B O2C Cu2A 58.8(4) 4 . . . ?
O2D V1B O2D Cu1A 136.5(5) 4 . . 3_665 ?
O2D V1B O2D Cu2B -64.4(5) 4 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55(6)
2 0.45(6)
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
8.4564 6.8616 2.4191 0.5666 -0.8223 0.0533
9.5642 5.7894 -1.7323 0.5200 -0.7529 0.4033
2.3518 -3.4749 -11.5297 -0.1724 0.2548 0.9515
-7.6886 -7.0465 -4.0306 -0.5647 0.8202 0.0921
-2.4799 3.3900 11.5363 0.1650 -0.2441 -0.9556
-9.5420 -5.8512 1.5576 -0.5234 0.7579 -0.3893
-13.1964 13.9199 0.0881 -0.8003 -0.5521 -0.2338
-9.3096 12.2691 -6.8269 -0.7558 -0.5193 0.3988
1.3679 2.6191 -11.4349 -0.2342 -0.1580 0.9593
13.3437 -13.6015 -1.4217 0.7723 0.5332 0.3454
-0.7843 -3.2218 11.3948 0.2686 0.1818 -0.9460
2.0923 0.0101 11.6953 0.4462 -0.1600 -0.8805
14.7525 -2.8830 0.8153 0.9084 -0.3198 0.2694
-2.7339 0.1199 -11.6053 -0.4822 0.1727 0.8589
-14.7606 2.8876 -0.7303 -0.9065 0.3191 -0.2763
-5.4287 9.6434 9.3152 -0.0782 -0.5818 -0.8095
-2.3870 14.5635 0.9682 -0.1294 -0.9907 -0.0413
0.6033 11.9952 -4.9942 -0.1117 -0.8655 0.4882
5.4199 -9.7197 -9.2721 0.0789 0.5874 0.8054
1.8901 -14.4199 0.1084 0.1291 0.9901 -0.0553
-2.6308 -8.0215 8.3603 0.0790 0.6218 -0.7792
-8.9154 15.4975 1.4423 -0.5082 -0.8302 -0.2291
-7.0939 15.2172 -2.8007 -0.5153 -0.8437 0.1502
8.4769 -15.6543 -0.1139 0.5185 0.8477 0.1120
9.4143 -13.0743 -6.0245 0.4102 0.6678 0.6211
