data_michalskiite
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_mineral            'michalskiite' 
_chemical_compound_source         'Ronneburg deposit, Germany'
_chemical_formula_sum
 'Cu1.15 Fe3.08 Mg3.08 O24 V5.80' 
_chemical_formula_weight          999.04

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'
 'Fe'  'Fe'   0.3463   0.8444
 '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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m c n'
_symmetry_space_group_name_Hall  '-P -2xa;-2ybc;-2zabc'
_symmetry_Int_Tables_number      62
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z'
 
_cell_length_a                    10.2356(9)
_cell_length_b                    17.3689(16)
_cell_length_c                    4.9406(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      878.35(13)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     2058
_cell_measurement_theta_min       3.97
_cell_measurement_theta_max       27.92
_cell_measurement_temperature     293(2)
 
_exptl_crystal_description        prismatic
_exptl_crystal_colour             brown
_exptl_crystal_density_diffrn     3.777          
_exptl_crystal_F_000              951
_exptl_crystal_size_max           0.068
_exptl_crystal_size_mid           0.033
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     7.000
_shelx_estimated_absorpt_T_min    0.648
_shelx_estimated_absorpt_T_max    0.873
_exptl_absorpt_correction_type    multi-scan
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71075
_diffrn_radiation_type            MoK\a
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator   'mirror'
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  10.4054
_diffrn_measurement_method        'ω scans'
_diffrn_reflns_number             4947
_diffrn_reflns_av_unetI/netI      0.0418
_diffrn_reflns_av_R_equivalents   0.0503
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -6
_diffrn_reflns_limit_l_max        6
_diffrn_reflns_theta_min          3.982
_diffrn_reflns_theta_max          28.315
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.908
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.908
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.908
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              1052
_reflns_number_gt                 888
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement   'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+1.1925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          1052
_refine_ls_number_parameters      106
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0484
_refine_ls_R_factor_gt            0.0386
_refine_ls_wR_factor_ref          0.0834
_refine_ls_wR_factor_gt           0.0781
_refine_ls_goodness_of_fit_ref    1.121
_refine_ls_restrained_S_all       1.121
_refine_ls_shift/su_max           0.012
_refine_ls_shift/su_mean          0.004
 
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
Fe1 Fe 0.750000 0.74918(8) 0.9085(4) 0.0324(7) Uani 0.606(5) 2 d S T P . .
Cu2 Cu 0.250000 0.8223(6) 0.2109(17) 0.0081(11) Uani 0.58(3) 2 d S T P . .
Mg2 Mg 0.250000 0.801(2) 0.263(5) 0.012(3) Uani 0.47(9) 2 d S T P . .
Fe3 Fe 0.42295(8) 0.97236(5) 0.24751(14) 0.0071(3) Uani 0.467(9) 1 d . . P . .
Mg3 Mg 0.42295(8) 0.97236(5) 0.24751(14) 0.0071(3) Uani 0.533(9) 1 d . . P . .
V1 V 0.250000 0.05663(6) -0.22296(18) 0.0062(4) Uani 0.955(7) 2 d S T P . .
V2 V 0.47154(7) 0.84417(4) 0.72431(12) 0.0064(3) Uani 0.971(6) 1 d . . P . .
O1 O 0.6139(3) 0.79578(16) 0.6579(6) 0.0164(7) Uani 1 1 d . . . . .
O2 O 0.3852(3) 0.87273(15) 0.4296(5) 0.0132(7) Uani 1 1 d . . . . .
O3 O 0.250000 0.9940(2) 0.0650(8) 0.0154(9) Uani 1 2 d S T P . .
O4 O 0.3847(3) 0.03502(15) 0.5849(6) 0.0149(7) Uani 1 1 d . . . . .
O5 O 0.5051(3) 0.92640(15) 0.9131(5) 0.0132(7) Uani 1 1 d . . . . .
O6 O 0.750000 0.6521(2) 0.6522(8) 0.0176(10) Uani 1 2 d S T P . .
O7 O 0.3749(3) 0.79076(15) -0.0759(6) 0.0164(7) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Fe1 O1 2.017(3) 2_665 ?
Fe1 O1 2.017(3) 7_576 ?
Fe1 O1 2.032(3) 8_755 ?
Fe1 O1 2.032(3) . ?
Fe1 O6 2.095(4) 2_665 ?
Fe1 O6 2.109(5) . ?
Fe1 Fe1 2.4705(2) 2_664 ?
Fe1 Fe1 2.4705(2) 2_665 ?
Cu2 O2 1.962(4) . ?
Cu2 O2 1.962(4) 8_655 ?
Cu2 O7 1.986(5) 8_655 ?
Cu2 O7 1.986(5) . ?
Cu2 O7 2.570(11) 2_565 ?
Cu2 O7 2.570(11) 7_576 ?
Cu2 O3 3.068(12) . ?
Cu2 Mg2 3.08(4) 2_564 ?
Mg2 O2 2.038(17) . ?
Mg2 O2 2.038(17) 8_655 ?
Mg2 O7 2.113(17) 8_655 ?
Mg2 O7 2.113(17) . ?
Mg2 O7 2.19(4) 2_565 ?
Mg2 O7 2.19(4) 7_576 ?
Mg2 Mg2 3.04(5) 2_565 ?
Mg2 Mg2 3.04(5) 2_564 ?
Mg2 V2 3.303(12) . ?
Mg2 V2 3.303(12) 8_655 ?
Mg2 V2 3.39(3) 2_564 ?
Fe3 O2 1.988(3) . ?
Fe3 O5 2.019(3) 1_554 ?
Fe3 O3 2.022(2) . ?
Fe3 O4 2.029(3) 1_565 ?
Fe3 O5 2.065(3) 5_676 ?
Fe3 O4 2.140(3) 5_666 ?
V1 O6 1.695(4) 6_556 ?
V1 O4 1.715(3) 8_654 ?
V1 O4 1.715(3) 1_554 ?
V1 O3 1.791(4) 1_545 ?
V2 O7 1.677(3) 1_556 ?
V2 O1 1.714(3) . ?
V2 O5 1.740(3) . ?
V2 O2 1.774(3) . ?
 
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
O1 Fe1 O1 87.37(18) 2_665 7_576 ?
O1 Fe1 O1 93.03(13) 2_665 8_755 ?
O1 Fe1 O1 179.29(8) 7_576 8_755 ?
O1 Fe1 O1 179.29(8) 2_665 . ?
O1 Fe1 O1 93.03(13) 7_576 . ?
O1 Fe1 O1 86.57(17) 8_755 . ?
O1 Fe1 O6 88.04(14) 2_665 2_665 ?
O1 Fe1 O6 88.04(14) 7_576 2_665 ?
O1 Fe1 O6 91.39(13) 8_755 2_665 ?
O1 Fe1 O6 91.39(13) . 2_665 ?
O1 Fe1 O6 93.29(12) 2_665 . ?
O1 Fe1 O6 93.29(12) 7_576 . ?
O1 Fe1 O6 87.28(14) 8_755 . ?
O1 Fe1 O6 87.28(14) . . ?
O6 Fe1 O6 178.2(2) 2_665 . ?
O1 Fe1 Fe1 127.97(11) 2_665 2_664 ?
O1 Fe1 Fe1 127.97(11) 7_576 2_664 ?
O1 Fe1 Fe1 52.13(10) 8_755 2_664 ?
O1 Fe1 Fe1 52.13(10) . 2_664 ?
O6 Fe1 Fe1 124.41(15) 2_665 2_664 ?
O6 Fe1 Fe1 53.75(13) . 2_664 ?
O1 Fe1 Fe1 52.68(9) 2_665 2_665 ?
O1 Fe1 Fe1 52.68(9) 7_576 2_665 ?
O1 Fe1 Fe1 127.20(11) 8_755 2_665 ?
O1 Fe1 Fe1 127.20(11) . 2_665 ?
O6 Fe1 Fe1 54.26(13) 2_665 2_665 ?
O6 Fe1 Fe1 127.58(15) . 2_665 ?
Fe1 Fe1 Fe1 178.67(13) 2_664 2_665 ?
O2 Cu2 O2 89.7(2) . 8_655 ?
O2 Cu2 O7 166.0(7) . 8_655 ?
O2 Cu2 O7 93.55(15) 8_655 8_655 ?
O2 Cu2 O7 93.55(15) . . ?
O2 Cu2 O7 166.0(7) 8_655 . ?
O7 Cu2 O7 80.2(3) 8_655 . ?
O2 Cu2 O7 117.8(5) . 2_565 ?
O2 Cu2 O7 76.4(3) 8_655 2_565 ?
O7 Cu2 O7 76.2(2) 8_655 2_565 ?
O7 Cu2 O7 113.7(4) . 2_565 ?
O2 Cu2 O7 76.4(3) . 7_576 ?
O2 Cu2 O7 117.8(5) 8_655 7_576 ?
O7 Cu2 O7 113.7(4) 8_655 7_576 ?
O7 Cu2 O7 76.2(2) . 7_576 ?
O7 Cu2 O7 59.7(3) 2_565 7_576 ?
O2 Cu2 O3 72.3(3) . . ?
O2 Cu2 O3 72.3(3) 8_655 . ?
O7 Cu2 O3 95.8(4) 8_655 . ?
O7 Cu2 O3 95.8(4) . . ?
O7 Cu2 O3 147.07(11) 2_565 . ?
O7 Cu2 O3 147.07(11) 7_576 . ?
O2 Cu2 Mg2 134.92(13) . 2_564 ?
O2 Cu2 Mg2 134.92(13) 8_655 2_564 ?
O7 Cu2 Mg2 45.2(2) 8_655 2_564 ?
O7 Cu2 Mg2 45.2(2) . 2_564 ?
O7 Cu2 Mg2 76.3(4) 2_565 2_564 ?
O7 Cu2 Mg2 76.3(4) 7_576 2_564 ?
O3 Cu2 Mg2 120.4(7) . 2_564 ?
O2 Mg2 O2 85.5(9) . 8_655 ?
O2 Mg2 O7 141(2) . 8_655 ?
O2 Mg2 O7 87.7(8) 8_655 8_655 ?
O2 Mg2 O7 87.7(8) . . ?
O2 Mg2 O7 141(2) 8_655 . ?
O7 Mg2 O7 74.5(7) 8_655 . ?
O2 Mg2 O7 133.9(15) . 2_565 ?
O2 Mg2 O7 84.3(6) 8_655 2_565 ?
O7 Mg2 O7 82.8(6) 8_655 2_565 ?
O7 Mg2 O7 125.5(13) . 2_565 ?
O2 Mg2 O7 84.3(6) . 7_576 ?
O2 Mg2 O7 133.9(15) 8_655 7_576 ?
O7 Mg2 O7 125.5(13) 8_655 7_576 ?
O7 Mg2 O7 82.8(6) . 7_576 ?
O7 Mg2 O7 71.4(13) 2_565 7_576 ?
O2 Mg2 Mg2 91.5(4) . 2_565 ?
O2 Mg2 Mg2 91.5(4) 8_655 2_565 ?
O7 Mg2 Mg2 126.6(19) 8_655 2_565 ?
O7 Mg2 Mg2 126.6(19) . 2_565 ?
O7 Mg2 Mg2 44.1(12) 2_565 2_565 ?
O7 Mg2 Mg2 44.1(12) 7_576 2_565 ?
O2 Mg2 Mg2 133.3(7) . 2_564 ?
O2 Mg2 Mg2 133.3(7) 8_655 2_564 ?
O7 Mg2 Mg2 46.19(19) 8_655 2_564 ?
O7 Mg2 Mg2 46.19(19) . 2_564 ?
O7 Mg2 Mg2 82.7(11) 2_565 2_564 ?
O7 Mg2 Mg2 82.7(11) 7_576 2_564 ?
Mg2 Mg2 Mg2 109(2) 2_565 2_564 ?
O2 Mg2 Cu2 97.7(9) . 2_565 ?
O2 Mg2 Cu2 97.7(9) 8_655 2_565 ?
O7 Mg2 Cu2 120.8(15) 8_655 2_565 ?
O7 Mg2 Cu2 120.8(15) . 2_565 ?
O7 Mg2 Cu2 40.0(8) 2_565 2_565 ?
O7 Mg2 Cu2 40.0(8) 7_576 2_565 ?
Mg2 Mg2 Cu2 8.4(7) 2_565 2_565 ?
Mg2 Mg2 Cu2 100.4(17) 2_564 2_565 ?
O2 Mg2 V2 27.7(4) . . ?
O2 Mg2 V2 92.7(5) 8_655 . ?
O7 Mg2 V2 168.9(18) 8_655 . ?
O7 Mg2 V2 98.63(16) . . ?
O7 Mg2 V2 108.3(12) 2_565 . ?
O7 Mg2 V2 60.9(4) 7_576 . ?
Mg2 Mg2 V2 64.58(17) 2_565 . ?
Mg2 Mg2 V2 134.0(6) 2_564 . ?
Cu2 Mg2 V2 70.2(5) 2_565 . ?
O2 Mg2 V2 92.7(5) . 8_655 ?
O2 Mg2 V2 27.7(4) 8_655 8_655 ?
O7 Mg2 V2 98.63(16) 8_655 8_655 ?
O7 Mg2 V2 168.9(18) . 8_655 ?
O7 Mg2 V2 60.9(4) 2_565 8_655 ?
O7 Mg2 V2 108.3(12) 7_576 8_655 ?
Mg2 Mg2 V2 64.58(17) 2_565 8_655 ?
Mg2 Mg2 V2 134.0(6) 2_564 8_655 ?
Cu2 Mg2 V2 70.2(5) 2_565 8_655 ?
V2 Mg2 V2 86.7(4) . 8_655 ?
O2 Mg2 V2 158.5(16) . 2_564 ?
O2 Mg2 V2 91.3(5) 8_655 2_564 ?
O7 Mg2 V2 59.3(6) 8_655 2_564 ?
O7 Mg2 V2 107.4(7) . 2_564 ?
O7 Mg2 V2 24.7(2) 2_565 2_564 ?
O7 Mg2 V2 82.6(12) 7_576 2_564 ?
Mg2 Mg2 V2 67.3(14) 2_565 2_564 ?
Mg2 Mg2 V2 61.5(7) 2_564 2_564 ?
Cu2 Mg2 V2 61.6(9) 2_565 2_564 ?
V2 Mg2 V2 131.8(13) . 2_564 ?
V2 Mg2 V2 75.5(5) 8_655 2_564 ?
O2 Fe3 O5 96.15(11) . 1_554 ?
O2 Fe3 O3 101.17(14) . . ?
O5 Fe3 O3 94.21(13) 1_554 . ?
O2 Fe3 O4 93.30(11) . 1_565 ?
O5 Fe3 O4 164.81(12) 1_554 1_565 ?
O3 Fe3 O4 95.60(14) . 1_565 ?
O2 Fe3 O5 169.84(12) . 5_676 ?
O5 Fe3 O5 82.74(12) 1_554 5_676 ?
O3 Fe3 O5 88.99(13) . 5_676 ?
O4 Fe3 O5 85.86(11) 1_565 5_676 ?
O2 Fe3 O4 87.21(11) . 5_666 ?
O5 Fe3 O4 84.80(11) 1_554 5_666 ?
O3 Fe3 O4 171.61(14) . 5_666 ?
O4 Fe3 O4 83.80(12) 1_565 5_666 ?
O5 Fe3 O4 82.62(11) 5_676 5_666 ?
O2 Fe3 Cu2 36.7(2) . . ?
O5 Fe3 Cu2 81.97(12) 1_554 . ?
O3 Fe3 Cu2 68.7(2) . . ?
O4 Fe3 Cu2 112.44(13) 1_565 . ?
O5 Fe3 Cu2 151.8(2) 5_676 . ?
O4 Fe3 Cu2 119.27(18) 5_666 . ?
O6 V1 O4 109.16(12) 6_556 8_654 ?
O6 V1 O4 109.16(12) 6_556 1_554 ?
O4 V1 O4 106.97(19) 8_654 1_554 ?
O6 V1 O3 115.5(2) 6_556 1_545 ?
O4 V1 O3 107.86(12) 8_654 1_545 ?
O4 V1 O3 107.86(12) 1_554 1_545 ?
O6 V1 Mg3 106.95(12) 6_556 8_645 ?
O4 V1 Mg3 81.97(10) 8_654 8_645 ?
O4 V1 Mg3 136.97(10) 1_554 8_645 ?
O3 V1 Mg3 33.16(2) 1_545 8_645 ?
O6 V1 Mg3 98.79(2) 6_556 4_465 ?
O4 V1 Mg3 32.16(9) 8_654 4_465 ?
O4 V1 Mg3 137.89(10) 1_554 4_465 ?
O3 V1 Mg3 86.45(3) 1_545 4_465 ?
Mg3 V1 Mg3 54.80(2) 8_645 4_465 ?
O6 V1 Mg3 98.79(2) 6_556 5_665 ?
O4 V1 Mg3 137.89(10) 8_654 5_665 ?
O4 V1 Mg3 32.16(9) 1_554 5_665 ?
O3 V1 Mg3 86.45(3) 1_545 5_665 ?
Mg3 V1 Mg3 119.62(3) 8_645 5_665 ?
Mg3 V1 Mg3 162.41(4) 4_465 5_665 ?
O6 V1 Cu2 140.32(16) 6_556 1_545 ?
O4 V1 Cu2 93.68(10) 8_654 1_545 ?
O4 V1 Cu2 93.68(10) 1_554 1_545 ?
O3 V1 Cu2 24.82(14) 1_545 1_545 ?
Mg3 V1 Cu2 43.30(4) 8_645 1_545 ?
Mg3 V1 Cu2 83.40(2) 4_465 1_545 ?
Mg3 V1 Cu2 83.40(2) 5_665 1_545 ?
O7 V2 O1 110.04(14) 1_556 . ?
O7 V2 O5 104.77(13) 1_556 . ?
O1 V2 O5 109.71(14) . . ?
O7 V2 O2 110.13(14) 1_556 . ?
O1 V2 O2 113.80(13) . . ?
O5 V2 O2 107.99(12) . . ?
O7 V2 Mg2 82.9(6) 1_556 . ?
O1 V2 Mg2 109.9(3) . . ?
O5 V2 Mg2 133.8(6) . . ?
O2 V2 Mg2 32.3(8) . . ?
O7 V2 Cu2 27.08(19) 1_556 1_556 ?
O1 V2 Cu2 131.4(2) . 1_556 ?
O5 V2 Cu2 80.85(14) . 1_556 ?
O2 V2 Cu2 106.59(17) . 1_556 ?
Mg2 V2 Cu2 90.3(3) . 1_556 ?
O7 V2 Mg2 33.2(5) 1_556 2_565 ?
O1 V2 Mg2 102.4(5) . 2_565 ?
O5 V2 Mg2 135.3(6) . 2_565 ?
O2 V2 Mg2 85.4(2) . 2_565 ?
Mg2 V2 Mg2 53.9(6) . 2_565 ?
Cu2 V2 Mg2 54.5(7) 1_556 2_565 ?
O7 V2 Cu2 89.1(2) 1_556 . ?
O1 V2 Cu2 111.53(12) . . ?
O5 V2 Cu2 128.24(18) . . ?
O2 V2 Cu2 24.9(2) . . ?
Mg2 V2 Cu2 7.4(6) . . ?
Cu2 V2 Cu2 94.09(4) 1_556 . ?
Mg2 V2 Cu2 61.1(2) 2_565 . ?
O7 V2 Cu2 37.97(18) 1_556 2_565 ?
O1 V2 Cu2 97.77(16) . 2_565 ?
O5 V2 Cu2 141.02(19) . 2_565 ?
O2 V2 Cu2 84.14(11) . 2_565 ?
Mg2 V2 Cu2 52.0(7) . 2_565 ?
Cu2 V2 Cu2 60.2(2) 1_556 2_565 ?
Mg2 V2 Cu2 5.7(4) 2_565 2_565 ?
Cu2 V2 Cu2 59.39(16) . 2_565 ?
V2 O1 Fe1 153.38(18) . 2_664 ?
V2 O1 Fe1 131.43(17) . . ?
Fe1 O1 Fe1 75.19(10) 2_664 . ?
V2 O2 Cu2 132.7(4) . . ?
V2 O2 Fe3 121.21(14) . . ?
Cu2 O2 Fe3 106.0(4) . . ?
V2 O2 Mg2 119.9(12) . . ?
Cu2 O2 Mg2 12.8(8) . . ?
Fe3 O2 Mg2 118.8(12) . . ?
V2 O2 Cu2 69.07(13) . 2_565 ?
Cu2 O2 Cu2 63.9(3) . 2_565 ?
Fe3 O2 Cu2 169.27(13) . 2_565 ?
Mg2 O2 Cu2 51.2(11) . 2_565 ?
V1 O3 Fe3 117.86(10) 1_565 8_655 ?
V1 O3 Fe3 117.86(10) 1_565 . ?
Fe3 O3 Fe3 122.21(19) 8_655 . ?
V1 O3 Cu2 141.0(2) 1_565 . ?
Fe3 O3 Cu2 73.41(12) 8_655 . ?
Fe3 O3 Cu2 73.41(12) . . ?
V1 O4 Fe3 136.65(16) 1_556 1_545 ?
V1 O4 Fe3 122.59(15) 1_556 5_666 ?
Fe3 O4 Fe3 96.20(12) 1_545 5_666 ?
V2 O5 Fe3 132.92(15) . 1_556 ?
V2 O5 Fe3 124.29(14) . 5_676 ?
Fe3 O5 Fe3 97.26(12) 1_556 5_676 ?
V2 O5 Cu2 69.76(11) . 1_556 ?
Fe3 O5 Cu2 63.21(9) 1_556 1_556 ?
Fe3 O5 Cu2 150.15(19) 5_676 1_556 ?
V1 O6 Fe1 156.8(3) 6_666 2_664 ?
V1 O6 Fe1 131.2(2) 6_666 . ?
Fe1 O6 Fe1 71.99(13) 2_664 . ?
V2 O7 Cu2 130.3(4) 1_554 . ?
V2 O7 Mg2 141.0(10) 1_554 . ?
Cu2 O7 Mg2 12.2(8) . . ?
V2 O7 Mg2 122.1(5) 1_554 2_564 ?
Cu2 O7 Mg2 94.8(8) . 2_564 ?
Mg2 O7 Mg2 89.7(11) . 2_564 ?
V2 O7 Cu2 118.35(19) 1_554 2_564 ?
Cu2 O7 Cu2 100.5(3) . 2_564 ?
Mg2 O7 Cu2 95.0(8) . 2_564 ?
Mg2 O7 Cu2 6.0(5) 2_564 2_564 ?
V2 O7 Cu2 64.63(14) 1_554 1_554 ?
Cu2 O7 Cu2 114.0(3) . 1_554 ?
Mg2 O7 Cu2 121.3(6) . 1_554 ?
Mg2 O7 Cu2 64.5(4) 2_564 1_554 ?
Cu2 O7 Cu2 63.98(17) 2_564 1_554 ?
 
_refine_diff_density_max    1.010
_refine_diff_density_min   -1.224
_refine_diff_density_rms    0.189



