#------------------------------------------------------------------------------
#$Date: 2026-05-02 00:37:25 +0200 (Sat, 02 May 2026) $
#$Revision: 305685 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251940.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_7251940
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                   11.0993(2)
_cell_length_b                   11.0993(2)
_cell_length_c                   8.39400(10)
_cell_measurement_reflns_used    17302
_cell_measurement_temperature    300.0(1)
_cell_measurement_theta_max      41.6200
_cell_measurement_theta_min      2.4030
_cell_volume                     895.55(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      300.0(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      0.0599675000
_diffrn_orient_matrix_UB_12      -0.0008931000
_diffrn_orient_matrix_UB_13      0.0275602000
_diffrn_orient_matrix_UB_21      -0.0356487000
_diffrn_orient_matrix_UB_22      -0.0735014000
_diffrn_orient_matrix_UB_23      -0.0073619000
_diffrn_orient_matrix_UB_31      0.0240705000
_diffrn_orient_matrix_UB_32      0.0064799000
_diffrn_orient_matrix_UB_33      -0.0795266000
_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  0.0587
_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            49551
_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         41.964
_diffrn_reflns_theta_min         2.119
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.200
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.217
_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    4.147
_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         1.529
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         4373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_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)+(0.0333P)²+0.6109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3804
_reflns_number_total             4373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00495k2.cif
_cod_data_source_block           vki_300_00
_cod_database_code               7251940
_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: 0.52(4)
 0.48(4)
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 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.679
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 0.4356(13) 0.0247(8) Uani 0.80(7) 6 d S T P . .
I1B I 1.0000 1.0000 0.480(9) 0.031(6) Uani 0.20(7) 6 d S T P . .
I1C I 0.3333 0.6667 0.5454(14) 0.0241(11) Uani 0.42(6) 3 d S T P . .
I1D I 0.3333 0.6667 0.506(3) 0.035(2) Uani 0.58(6) 3 d S T P . .
Cu1A Cu 0.35066(8) 0.35066(8) 0.76764(18) 0.0208(2) Uani 1 2 d S T P . .
Cu1B Cu 0.68810(10) 0.68810(10) 0.22442(18) 0.01643(15) Uani 1 2 d S T P . .
Cu2A Cu 0.51002(7) 0.51002(7) 0.49392(15) 0.01197(12) Uani 1 2 d S T P . .
Cu2B Cu 0.83793(8) 0.66604(6) 0.49741(15) 0.01243(9) Uani 1 1 d . . . . .
V1A V 0.34302(8) 0.34302(8) 0.1888(2) 0.00930(18) Uani 1 2 d S T P . .
V1B V 0.67785(9) 0.67785(9) 0.8033(2) 0.00919(17) Uani 1 2 d S T P . .
K1A K 1.0000 1.0000 0.8413(8) 0.0534(17) Uani 0.810(14) 6 d S T P . .
K1B K 1.0000 1.0000 0.032(3) 0.041(5) Uani 0.190(14) 6 d S T P . .
K1C K 0.3038(12) 0.6398(19) 0.1166(14) 0.077(5) Uani 0.245(7) 1 d . . P . .
K1D K 0.3333 0.6667 0.006(3) 0.101(9) Uani 0.26(2) 3 d S T P . .
O1A O 0.3468(5) 0.3468(5) -0.0125(10) 0.0214(12) Uani 1 2 d S T P . .
O1B O 0.6827(6) 0.6827(6) 0.9979(9) 0.0216(12) Uani 1 2 d S T P . .
O2A O 0.3481(4) 0.1981(5) 0.2588(6) 0.0165(7) Uani 1 1 d . . . . .
O2B O 0.4888(5) 0.4888(5) 0.2581(8) 0.0203(11) Uani 1 2 d S T P . .
O2C O 0.5299(5) 0.5299(5) 0.7345(7) 0.0189(10) Uani 1 2 d S T P . .
O2D O 0.8276(4) 0.6821(4) 0.7345(6) 0.0164(7) Uani 1 1 d . . . . .
O3A O 0.3439(4) 0.3439(4) 0.5389(8) 0.0103(9) Uani 1 2 d S T P . .
O3B O 0.6769(4) 0.6769(4) 0.4497(8) 0.0083(9) 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 67.42(4) . 5_565 ?
Cu2A Cu1A Cu2B 67.42(4) . 2_655 ?
Cu2B Cu1A Cu2B 63.57(4) 2_655 5_565 ?
O1A Cu1A Cu2A 143.76(19) 1_556 . ?
O1A Cu1A Cu2B 139.29(11) 1_556 5_565 ?
O1A Cu1A Cu2B 139.29(11) 1_556 2_655 ?
O1A Cu1A O2C 99.3(2) 1_556 . ?
O1A Cu1A O2D 96.63(19) 1_556 2_655 ?
O1A Cu1A O2D 96.63(19) 1_556 5_565 ?
O1A Cu1A O3A 176.4(2) 1_556 . ?
O2C Cu1A Cu2A 44.46(17) . . ?
O2C Cu1A Cu2B 104.90(15) . 5_565 ?
O2C Cu1A Cu2B 104.90(15) . 2_655 ?
O2C Cu1A O2D 126.44(13) . 2_655 ?
O2C Cu1A O2D 126.44(13) . 5_565 ?
O2D Cu1A Cu2A 105.89(14) 2_655 . ?
O2D Cu1A Cu2A 105.89(14) 5_565 . ?
O2D Cu1A Cu2B 94.71(13) 5_565 2_655 ?
O2D Cu1A Cu2B 94.71(13) 2_655 5_565 ?
O2D Cu1A Cu2B 42.71(14) 5_565 5_565 ?
O2D Cu1A Cu2B 42.71(14) 2_655 2_655 ?
O2D Cu1A O2D 101.7(2) 5_565 2_655 ?
O3A Cu1A Cu2A 39.83(13) . . ?
O3A Cu1A Cu2B 38.68(7) . 2_655 ?
O3A Cu1A Cu2B 38.68(7) . 5_565 ?
O3A Cu1A O2C 84.3(2) . . ?
O3A Cu1A O2D 81.13(15) . 2_655 ?
O3A Cu1A O2D 81.13(15) . 5_565 ?
Cu2B Cu1B Cu2A 64.39(4) 4 . ?
Cu2B Cu1B Cu2A 64.39(4) . . ?
Cu2B Cu1B Cu2B 69.12(4) . 4 ?
O1B Cu1B Cu2A 137.1(2) 1_554 . ?
O1B Cu1B Cu2B 142.56(8) 1_554 4 ?
O1B Cu1B Cu2B 142.56(8) 1_554 . ?
O1B Cu1B O2A 98.72(15) 1_554 3_665 ?
O1B Cu1B O2A 98.72(15) 1_554 6_665 ?
O1B Cu1B O2B 95.5(3) 1_554 . ?
O2A Cu1B Cu2A 96.77(13) 3_665 . ?
O2A Cu1B Cu2A 96.77(13) 6_665 . ?
O2A Cu1B Cu2B 109.48(14) 3_665 4 ?
O2A Cu1B Cu2B 43.85(14) 6_665 4 ?
O2A Cu1B Cu2B 109.48(14) 6_665 . ?
O2A Cu1B Cu2B 43.85(14) 3_665 . ?
O2A Cu1B O2A 136.7(2) 6_665 3_665 ?
O2A Cu1B O2B 108.66(12) 3_665 . ?
O2A Cu1B O2B 108.66(12) 6_665 . ?
O2B Cu1B Cu2A 41.58(16) . . ?
O2B Cu1B Cu2B 98.15(13) . 4 ?
O2B Cu1B Cu2B 98.15(13) . . ?
O3B Cu1B Cu2A 37.39(13) . . ?
O3B Cu1B Cu2B 39.73(6) . . ?
O3B Cu1B Cu2B 39.73(6) . 4 ?
O3B Cu1B O1B 174.4(2) . 1_554 ?
O3B Cu1B O2A 83.20(15) . 3_665 ?
O3B Cu1B O2A 83.20(15) . 6_665 ?
O3B Cu1B O2B 79.0(2) . . ?
Cu1A Cu2A Cu1B 176.45(5) . . ?
O2B Cu2A Cu1A 135.63(17) . . ?
O2B Cu2A Cu1B 47.92(17) . . ?
O2B Cu2A O2C 179.5(3) . . ?
O2C Cu2A Cu1A 43.83(17) . . ?
O2C Cu2A Cu1B 132.62(18) . . ?
O3A Cu2A Cu1A 40.8(2) . . ?
O3A Cu2A Cu1B 142.7(2) . . ?
O3A Cu2A O2B 94.8(2) . . ?
O3A Cu2A O2C 84.7(3) . . ?
O3A Cu2A O3B 179.8(4) . . ?
O3B Cu2A Cu1A 138.9(2) . . ?
O3B Cu2A Cu1B 37.52(19) . . ?
O3B Cu2A O2B 85.4(3) . . ?
O3B Cu2A O2C 95.1(2) . . ?
Cu1B Cu2B Cu1A 177.83(4) . 3_665 ?
O2A Cu2B Cu1A 133.61(14) 3_665 3_665 ?
O2A Cu2B Cu1B 44.68(14) 3_665 . ?
O2D Cu2B Cu1A 46.24(14) . 3_665 ?
O2D Cu2B Cu1B 135.45(14) . . ?
O2D Cu2B O2A 179.4(2) . 3_665 ?
O3A Cu2B Cu1A 39.5(2) 3_665 3_665 ?
O3A Cu2B Cu1B 138.6(2) 3_665 . ?
O3A Cu2B O2A 94.4(2) 3_665 3_665 ?
O3A Cu2B O2D 85.4(3) 3_665 . ?
O3A Cu2B O3B 178.4(4) 3_665 . ?
O3B Cu2B Cu1A 142.1(2) . 3_665 ?
O3B Cu2B Cu1B 39.77(19) . . ?
O3B Cu2B O2A 84.1(3) . 3_665 ?
O3B Cu2B O2D 96.1(2) . . ?
O1A V1A O2A 110.41(19) . 4 ?
O1A V1A O2A 110.41(19) . . ?
O1A V1A O2B 108.4(3) . . ?
O2A V1A O2A 112.0(3) . 4 ?
O2B V1A O2A 107.8(2) . 4 ?
O2B V1A O2A 107.8(2) . . ?
O1B V1B O2C 111.3(3) . . ?
O1B V1B O2D 108.4(2) . 4 ?
O1B V1B O2D 108.4(2) . . ?
O2D V1B O2C 110.7(2) . . ?
O2D V1B O2C 110.7(2) 4 . ?
O2D V1B O2D 107.2(3) 4 . ?
V1A O1A Cu1A 179.9(7) . 1_554 ?
V1B O1B Cu1B 179.9(7) . 1_556 ?
Cu2B O2A Cu1B 91.47(19) 2_655 2_655 ?
V1A O2A Cu1B 149.9(3) . 2_655 ?
V1A O2A Cu2B 115.6(3) . 2_655 ?
Cu2A O2B Cu1B 90.5(2) . . ?
V1A O2B Cu1B 153.0(4) . . ?
V1A O2B Cu2A 116.5(3) . . ?
Cu1A O2C Cu2A 91.7(2) . . ?
V1B O2C Cu1A 152.7(4) . . ?
V1B O2C Cu2A 115.6(3) . . ?
Cu2B O2D Cu1A 91.05(19) . 3_665 ?
V1B O2D Cu1A 151.4(3) . 3_665 ?
V1B O2D Cu2B 115.0(3) . . ?
Cu2A O3A Cu1A 99.3(3) . . ?
Cu2A O3A Cu2B 119.13(17) . 2_655 ?
Cu2A O3A Cu2B 119.13(17) . 5_565 ?
Cu2B O3A Cu1A 101.8(2) 5_565 . ?
Cu2B O3A Cu1A 101.8(2) 2_655 . ?
Cu2B O3A Cu2B 111.1(2) 5_565 2_655 ?
Cu2A O3B Cu1B 105.1(3) . . ?
Cu2A O3B Cu2B 112.95(16) . 4 ?
Cu2A O3B Cu2B 112.95(16) . . ?
Cu2B O3B Cu1B 100.5(2) 4 . ?
Cu2B O3B Cu1B 100.5(2) . . ?
Cu2B O3B Cu2B 121.5(3) . 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 2.8996(15) . ?
Cu1A Cu2B 2.9578(15) 5_565 ?
Cu1A Cu2B 2.9578(15) 2_655 ?
Cu1A O1A 1.846(8) 1_556 ?
Cu1A O2C 2.009(6) . ?
Cu1A O2D 2.137(5) 5_565 ?
Cu1A O2D 2.137(5) 2_655 ?
Cu1A O3A 1.922(6) . ?
Cu1B Cu2A 3.0040(15) . ?
Cu1B Cu2B 2.9128(15) 4 ?
Cu1B Cu2B 2.9127(15) . ?
Cu1B O1B 1.902(8) 1_554 ?
Cu1B O2A 2.049(5) 6_665 ?
Cu1B O2A 2.049(5) 3_665 ?
Cu1B O2B 2.230(6) . ?
Cu1B O3B 1.895(6) . ?
Cu2A O2B 1.994(6) . ?
Cu2A O2C 2.032(6) . ?
Cu2A O3A 1.882(4) . ?
Cu2A O3B 1.889(4) . ?
Cu2B Cu1A 2.9578(15) 3_665 ?
Cu2B O2A 2.019(5) 3_665 ?
Cu2B O2D 2.007(5) . ?
Cu2B O3A 1.889(3) 3_665 ?
Cu2B O3B 1.893(2) . ?
V1A O1A 1.691(9) . ?
V1A O2A 1.739(5) 4 ?
V1A O2A 1.739(5) . ?
V1A O2B 1.720(6) . ?
V1B O1B 1.635(8) . ?
V1B O2C 1.740(6) . ?
V1B O2D 1.738(5) . ?
V1B O2D 1.738(5) 4 ?
O1A Cu1A 1.846(8) 1_554 ?
O1B Cu1B 1.902(8) 1_556 ?
O2A Cu1B 2.049(5) 2_655 ?
O2A Cu2B 2.019(5) 2_655 ?
O2D Cu1A 2.137(5) 3_665 ?
O3A Cu2B 1.889(3) 2_655 ?
O3A Cu2B 1.889(3) 5_565 ?
O3B Cu2B 1.893(2) 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 109.2(3) . . . 5_565 ?
Cu1A Cu2A O3A Cu2B -109.2(3) . . . 2_655 ?
Cu1A Cu2A O3B Cu1B 180.000(0) . . . . ?
Cu1A Cu2A O3B Cu2B -71.4(3) . . . 4 ?
Cu1A Cu2A O3B Cu2B 71.4(3) . . . . ?
Cu1A Cu2B O3B Cu1B 178.28(7) 3_665 . . . ?
Cu1A Cu2B O3B Cu2A -70.3(3) 3_665 . . . ?
Cu1A Cu2B O3B Cu2B 68.9(4) 3_665 . . 4 ?
Cu1B Cu2A O3A Cu1A 180.000(0) . . . . ?
Cu1B Cu2A O3A Cu2B 70.8(3) . . . 2_655 ?
Cu1B Cu2A O3A Cu2B -70.8(3) . . . 5_565 ?
Cu1B Cu2A O3B Cu2B 108.6(3) . . . 4 ?
Cu1B Cu2A O3B Cu2B -108.6(3) . . . . ?
Cu1B Cu2B O3B Cu2A 111.5(3) . . . . ?
Cu1B Cu2B O3B Cu2B -109.3(4) . . . 4 ?
Cu2A Cu1B O3B Cu2B 117.44(14) . . . . ?
Cu2A Cu1B O3B Cu2B -117.43(14) . . . 4 ?
Cu2B Cu1B O3B Cu2A 117.43(14) 4 . . . ?
Cu2B Cu1B O3B Cu2A -117.44(14) . . . . ?
Cu2B Cu1B O3B Cu2B -125.1(3) 4 . . . ?
Cu2B Cu1B O3B Cu2B 125.1(3) . . . 4 ?
O1A V1A O2A Cu1B -24.7(6) . . . 2_655 ?
O1A V1A O2A Cu2B -176.8(2) . . . 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 22.7(6) . . . 3_665 ?
O1B V1B O2D Cu2B 176.7(3) . . . . ?
O2A Cu1B O3B Cu2A 110.58(12) 6_665 . . . ?
O2A Cu1B O3B Cu2A -110.58(12) 3_665 . . . ?
O2A Cu1B O3B Cu2B 6.86(17) 3_665 . . . ?
O2A Cu1B O3B Cu2B -6.85(17) 6_665 . . 4 ?
O2A Cu1B O3B Cu2B 131.99(19) 3_665 . . 4 ?
O2A Cu1B O3B Cu2B -131.98(19) 6_665 . . . ?
O2A Cu2B O3B Cu1B -6.95(17) 3_665 . . . ?
O2A Cu2B O3B Cu2A 104.5(3) 3_665 . . . ?
O2A Cu2B O3B Cu2B -116.3(4) 3_665 . . 4 ?
O2A V1A O2A Cu1B 98.8(6) 4 . . 2_655 ?
O2A V1A O2A Cu2B -53.4(4) 4 . . 2_655 ?
O2A V1A O2B Cu1B -119.5(2) 4 . . . ?
O2A V1A O2B Cu1B 119.5(2) . . . . ?
O2A V1A O2B Cu2A -60.5(2) . . . . ?
O2A V1A O2B Cu2A 60.5(2) 4 . . . ?
O2B Cu1B O3B Cu2A 0.000(1) . . . . ?
O2B Cu1B O3B Cu2B -117.43(14) . . . 4 ?
O2B Cu1B O3B Cu2B 117.44(14) . . . . ?
O2B Cu2A O3A Cu1A 180.0 . . . . ?
O2B Cu2A O3A Cu2B -70.8(3) . . . 5_565 ?
O2B Cu2A O3A Cu2B 70.8(3) . . . 2_655 ?
O2B Cu2A O3B Cu1B 0.000(1) . . . . ?
O2B Cu2A O3B Cu2B 108.6(3) . . . 4 ?
O2B Cu2A O3B Cu2B -108.6(3) . . . . ?
O2B V1A O2A Cu1B -142.9(4) . . . 2_655 ?
O2B V1A O2A Cu2B 65.0(3) . . . 2_655 ?
O2C Cu2A O3A Cu1A 0.0 . . . . ?
O2C Cu2A O3A Cu2B -109.2(3) . . . 2_655 ?
O2C Cu2A O3A Cu2B 109.2(3) . . . 5_565 ?
O2C Cu2A O3B Cu1B 180.000(1) . . . . ?
O2C Cu2A O3B Cu2B 71.4(3) . . . . ?
O2C Cu2A O3B Cu2B -71.4(3) . . . 4 ?
O2C V1B O2D Cu1A -99.6(6) . . . 3_665 ?
O2C V1B O2D Cu2B 54.4(3) . . . . ?
O2D Cu2B O3B Cu1B 172.49(18) . . . . ?
O2D Cu2B O3B Cu2A -76.0(3) . . . . ?
O2D Cu2B O3B Cu2B 63.1(4) . . . 4 ?
O2D V1B O2C Cu1A -120.6(2) 4 . . . ?
O2D V1B O2C Cu1A 120.6(2) . . . . ?
O2D V1B O2C Cu2A -59.4(2) . . . . ?
O2D V1B O2C Cu2A 59.4(2) 4 . . . ?
O2D V1B O2D Cu1A 139.5(4) 4 . . 3_665 ?
O2D V1B O2D Cu2B -66.5(3) 4 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(4)
2 0.48(4)
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
8.4298 6.8541 2.4392 0.5666 -0.8223 0.0533
9.5443 5.7862 -1.7113 0.5200 -0.7529 0.4033
2.3721 -3.4624 -11.5287 -0.1724 0.2548 0.9515
-7.6603 -7.0375 -4.0496 -0.5647 0.8202 0.0921
-2.5000 3.3775 11.5350 0.1650 -0.2441 -0.9556
-9.5217 -5.8478 1.5366 -0.5234 0.7579 -0.3893
-13.1772 13.8945 0.0832 -0.8003 -0.5521 -0.2338
-9.2836 12.2516 -6.8269 -0.7558 -0.5193 0.3988
1.3865 2.6225 -11.4288 -0.2342 -0.1580 0.9593
13.3267 -13.5758 -1.4161 0.7723 0.5332 0.3454
-0.8037 -3.2241 11.3889 0.2686 0.1818 -0.9460
2.0644 0.0042 11.6973 0.4462 -0.1600 -0.8805
14.7218 -2.8731 0.8345 0.9084 -0.3198 0.2694
-2.7049 0.1252 -11.6081 -0.4822 0.1727 0.8589
-14.7300 2.8777 -0.7495 -0.9065 0.3191 -0.2763
-5.4419 9.6221 9.3165 -0.0782 -0.5818 -0.8095
-2.3926 14.5412 0.9804 -0.1294 -0.9907 -0.0413
0.6050 11.9813 -4.9797 -0.1117 -0.8655 0.4882
5.4330 -9.6983 -9.2735 0.0789 0.5874 0.8054
1.8945 -14.3987 0.0956 0.1291 0.9901 -0.0553
-2.6373 -8.0160 8.3467 0.0790 0.6218 -0.7792
-8.9089 15.4709 1.4455 -0.5082 -0.8302 -0.2291
-7.0824 15.1942 -2.7945 -0.5153 -0.8437 0.1502
8.4687 -15.6285 -0.1181 0.5185 0.8477 0.1120
9.4145 -13.0483 -6.0238 0.4102 0.6678 0.6211
