loop_
_publ_author_name
‘Danisi et al.’
_publ_title
;In situ dehydration behavior of veszelyite (Cu,Zn)2Zn(PO4)(OH)3⋅2H2O: A single-crystal X-ray study
_journal_name_full 'American Mineralogist'
_journal_year 2013
_journal_volume 98
_journal_issue 7
_journal_paper_doi 10.2138/am.2013.4465
 
data_veszrt
 
_audit_creation_method            SHELXL-97
_chemical_name_mineral            'veszelyite'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'H7 Cu2 O9 P Zn'
_chemical_formula_weight          374.48
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 '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'
 'P'  'P'   0.1023   0.0942
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    7.5096(2)
_cell_length_b                    10.2281(2)
_cell_length_c                    9.8258(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  103.3040(10)
_cell_angle_gamma                 90.00
_cell_volume                      734.45(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.387
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              728
_exptl_absorpt_coefficient_mu     9.219
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             8101
_diffrn_reflns_av_R_equivalents   0.0248
_diffrn_reflns_av_sigmaI/netI     0.0268
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.79
_diffrn_reflns_theta_max          33.66
_reflns_number_total              2431
_reflns_number_gt                 2191
_reflns_threshold_expression      >2\s(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0039(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          2431
_refine_ls_number_parameters      140
_refine_ls_number_restraints      9
_refine_ls_R_factor_all           0.0222
_refine_ls_R_factor_gt            0.0187
_refine_ls_wR_factor_ref          0.0494
_refine_ls_wR_factor_gt           0.0484
_refine_ls_goodness_of_fit_ref    0.982
_refine_ls_restrained_S_all       0.982
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu1 Cu 0.49119(3) 0.073201(19) 0.12977(2) 0.01159(6) Uani 1 1 d . . .
Cu2 Cu 0.46075(3) 0.25309(2) 0.35875(2) 0.01117(6) Uani 1 1 d . . .
Zn Zn 0.06969(3) 0.076074(18) 0.21045(2) 0.01146(6) Uani 1 1 d . . .
P P 0.06592(6) 0.29887(4) 0.41457(5) 0.00931(9) Uani 1 1 d . . .
O1 O 0.97533(18) 0.15924(13) 0.03207(13) 0.0152(3) Uani 1 1 d . . .
O2 O 0.98311(17) 0.16643(12) 0.35793(13) 0.0138(3) Uani 1 1 d . . .
O3 O 0.27509(17) 0.28533(12) 0.46986(13) 0.0128(2) Uani 1 1 d . . .
O4 O 0.0246(2) 0.40001(12) 0.29562(15) 0.0161(3) Uani 1 1 d . . .
OH1 O 0.33809(18) 0.08578(11) 0.26875(14) 0.0119(2) Uani 1 1 d D . .
H1 H 0.359(5) 0.023(3) 0.340(3) 0.080 Uiso 1 1 d D . .
OH2 O 0.62201(17) 0.21779(12) 0.23336(14) 0.0128(2) Uani 1 1 d D . .
H2 H 0.740(2) 0.190(3) 0.280(3) 0.080 Uiso 1 1 d D . .
OH3 O 0.59993(17) 0.40805(11) 0.46354(14) 0.0112(2) Uani 1 1 d D . .
H3 H 0.7248(19) 0.386(4) 0.488(4) 0.080 Uiso 1 1 d D . .
H2O1 O 0.6558(2) 0.38343(15) 0.03669(16) 0.0252(3) Uani 1 1 d D . .
H4 H 0.760(3) 0.370(4) 0.001(4) 0.080 Uiso 1 1 d D . .
H5 H 0.656(5) 0.334(3) 0.117(2) 0.080 Uiso 1 1 d D . .
H2O2 O 0.3199(2) 0.40648(15) 0.19194(17) 0.0238(3) Uani 1 1 d D . .
H6 H 0.323(5) 0.374(4) 0.103(2) 0.080 Uiso 1 1 d D . .
H7 H 0.202(3) 0.402(3) 0.209(4) 0.080 Uiso 1 1 d 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
Cu1 0.01235(11) 0.01255(10) 0.01121(12) -0.00326(7) 0.00543(8) -0.00264(7)
Cu2 0.01099(11) 0.01187(10) 0.01168(12) -0.00293(7) 0.00472(8) -0.00128(7)
Zn 0.01111(10) 0.01221(9) 0.01126(12) -0.00107(7) 0.00295(8) -0.00146(6)
P 0.0084(2) 0.01001(17) 0.0099(2) -0.00132(14) 0.00289(16) 0.00010(14)
O1 0.0129(6) 0.0211(6) 0.0130(7) 0.0051(5) 0.0059(5) -0.0001(5)
O2 0.0125(6) 0.0129(5) 0.0167(7) -0.0043(5) 0.0049(5) -0.0018(4)
O3 0.0081(6) 0.0164(5) 0.0139(7) -0.0021(5) 0.0024(5) -0.0005(4)
O4 0.0195(7) 0.0140(5) 0.0164(7) 0.0035(5) 0.0071(6) 0.0056(5)
OH1 0.0105(6) 0.0131(5) 0.0124(7) 0.0008(4) 0.0032(5) -0.0009(4)
OH2 0.0112(6) 0.0145(5) 0.0132(6) -0.0020(5) 0.0039(5) -0.0013(4)
OH3 0.0102(6) 0.0120(5) 0.0123(7) 0.0013(4) 0.0043(5) 0.0015(4)
H2O1 0.0322(9) 0.0237(7) 0.0192(8) 0.0026(6) 0.0049(7) 0.0018(6)
H2O2 0.0182(7) 0.0324(8) 0.0221(8) -0.0024(6) 0.0075(6) -0.0009(6)
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 OH2 1.9308(12) . ?
Cu1 OH3 1.9681(12) 2_645 ?
Cu1 OH1 1.9814(14) . ?
Cu1 OH3 1.9963(13) 4_565 ?
Cu1 O3 2.4541(12) 4_565 ?
Cu1 H2O2 2.6164(16) 2_645 ?
Cu1 Cu2 2.9557(3) . ?
Cu1 Cu1 2.9865(4) 3_655 ?
Cu1 H2O1 3.5990(16) . ?
Cu1 O3 3.6741(13) 2_645 ?
Cu1 H2O2 3.7429(15) . ?
Cu2 OH2 1.9497(13) . ?
Cu2 O3 1.9862(13) . ?
Cu2 OH3 2.0419(12) . ?
Cu2 OH1 2.0455(12) . ?
Cu2 H2O2 2.3385(17) . ?
Cu2 H2O1 2.4441(16) 4_566 ?
Cu2 O4 3.5263(14) . ?
Cu2 OH2 3.6128(13) 4_566 ?
Cu2 O2 3.6930(13) 1_455 ?
Cu2 O3 3.7746(13) 4_565 ?
Zn O1 1.9304(13) 1_455 ?
Zn O4 1.9309(12) 2_545 ?
Zn O2 1.9520(13) 1_455 ?
Zn OH1 1.9670(13) . ?
Zn O1 3.3488(13) 3_655 ?
Zn O3 3.4128(12) . ?
Zn O3 3.4140(13) 4_565 ?
Zn O4 3.4530(12) . ?
Zn H2O1 3.4566(16) 2_645 ?
Zn H2O2 3.7121(16) 2_545 ?
Zn OH2 3.7151(13) 1_455 ?
Zn OH3 3.7395(13) 2_645 ?
P O1 1.5300(14) 4_466 ?
P O4 1.5380(13) . ?
P O2 1.5402(13) 1_455 ?
P O3 1.5456(13) . ?
P H2O2 3.3992(17) . ?
P OH2 3.4985(13) 1_455 ?
P OH1 3.5111(14) . ?
O1 P 1.5300(14) 4_665 ?
O1 Zn 1.9304(13) 1_655 ?
O1 O2 2.4812(17) 4_565 ?
O1 O4 2.5096(19) 4_665 ?
O2 P 1.5402(13) 1_655 ?
O2 Zn 1.9520(13) 1_655 ?
O2 O1 2.4812(17) 4_566 ?
O2 O4 2.5035(18) 1_655 ?
O3 Cu1 2.4541(12) 4_566 ?
O3 O4 2.5224(18) . ?
O4 Zn 1.9309(12) 2 ?
O4 O2 2.5035(18) 1_455 ?
O4 O1 2.5096(19) 4_466 ?
OH1 OH2 2.6137(18) . ?
OH1 H1 0.940(10) . ?
OH2 H2O1 2.626(2) . ?
OH2 H2 0.940(10) . ?
OH3 Cu1 1.9681(12) 2_655 ?
OH3 Cu1 1.9963(13) 4_566 ?
OH3 OH3 2.607(2) 3_666 ?
OH3 H3 0.941(10) . ?
H2O1 Cu2 2.4441(16) 4_565 ?
H2O1 OH1 2.811(2) 2_655 ?
H2O1 OH3 3.0728(19) 4_565 ?
H2O1 H4 0.937(10) . ?
H2O1 H5 0.940(10) . ?
H2O2 Cu1 2.6164(16) 2_655 ?
H2O2 O3 2.8958(19) 4_565 ?
H2O2 H6 0.938(10) . ?
H2O2 H7 0.941(10) . ?
 
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
OH2 Cu1 OH3 169.47(5) . 2_645 ?
OH2 Cu1 OH1 83.83(5) . . ?
OH3 Cu1 OH1 100.50(5) 2_645 . ?
OH2 Cu1 OH3 95.94(5) . 4_565 ?
OH3 Cu1 OH3 82.25(5) 2_645 4_565 ?
OH1 Cu1 OH3 165.73(5) . 4_565 ?
OH2 Cu1 O3 93.85(5) . 4_565 ?
OH3 Cu1 O3 95.74(5) 2_645 4_565 ?
OH1 Cu1 O3 90.00(5) . 4_565 ?
OH3 Cu1 O3 75.77(5) 4_565 4_565 ?
OH2 Cu1 H2O2 90.83(5) . 2_645 ?
OH3 Cu1 H2O2 80.18(5) 2_645 2_645 ?
OH1 Cu1 H2O2 83.80(5) . 2_645 ?
OH3 Cu1 H2O2 110.46(5) 4_565 2_645 ?
O3 Cu1 H2O2 171.79(5) 4_565 2_645 ?
OH2 Cu1 Cu2 40.63(4) . . ?
OH3 Cu1 Cu2 144.04(4) 2_645 . ?
OH1 Cu1 Cu2 43.63(3) . . ?
OH3 Cu1 Cu2 132.91(3) 4_565 . ?
O3 Cu1 Cu2 87.98(3) 4_565 . ?
H2O2 Cu1 Cu2 91.21(4) 2_645 . ?
OH2 Cu1 Cu1 135.81(4) . 3_655 ?
OH3 Cu1 Cu1 41.48(4) 2_645 3_655 ?
OH1 Cu1 Cu1 140.16(4) . 3_655 ?
OH3 Cu1 Cu1 40.77(3) 4_565 3_655 ?
O3 Cu1 Cu1 84.35(3) 4_565 3_655 ?
H2O2 Cu1 Cu1 96.96(4) 2_645 3_655 ?
Cu2 Cu1 Cu1 171.311(13) . 3_655 ?
OH2 Cu1 H2O1 45.24(5) . . ?
OH3 Cu1 H2O1 137.83(5) 2_645 . ?
OH1 Cu1 H2O1 113.93(4) . . ?
OH3 Cu1 H2O1 58.56(4) 4_565 . ?
O3 Cu1 H2O1 62.14(4) 4_565 . ?
H2O2 Cu1 H2O1 125.43(5) 2_645 . ?
Cu2 Cu1 H2O1 74.68(3) . . ?
Cu1 Cu1 H2O1 98.03(3) 3_655 . ?
OH2 Cu1 O3 122.54(4) . 2_645 ?
OH3 Cu1 O3 47.49(4) 2_645 2_645 ?
OH1 Cu1 O3 128.63(4) . 2_645 ?
OH3 Cu1 O3 63.16(4) 4_565 2_645 ?
O3 Cu1 O3 126.01(2) 4_565 2_645 ?
H2O2 Cu1 O3 55.77(4) 2_645 2_645 ?
Cu2 Cu1 O3 145.80(2) . 2_645 ?
Cu1 Cu1 O3 41.66(2) 3_655 2_645 ?
H2O1 Cu1 O3 115.20(3) . 2_645 ?
OH2 Cu1 H2O2 50.85(5) . . ?
OH3 Cu1 H2O2 139.64(4) 2_645 . ?
OH1 Cu1 H2O2 63.43(4) . . ?
OH3 Cu1 H2O2 105.47(4) 4_565 . ?
O3 Cu1 H2O2 50.66(4) 4_565 . ?
H2O2 Cu1 H2O2 129.65(2) 2_645 . ?
Cu2 Cu1 H2O2 38.66(3) . . ?
Cu1 Cu1 H2O2 132.88(3) 3_655 . ?
H2O1 Cu1 H2O2 52.38(4) . . ?
O3 Cu1 H2O2 167.56(3) 2_645 . ?
OH2 Cu2 O3 174.10(5) . . ?
OH2 Cu2 OH3 98.17(5) . . ?
O3 Cu2 OH3 86.36(5) . . ?
OH2 Cu2 OH1 81.68(5) . . ?
O3 Cu2 OH1 94.20(5) . . ?
OH3 Cu2 OH1 174.10(5) . . ?
OH2 Cu2 H2O2 85.86(5) . . ?
O3 Cu2 H2O2 90.71(5) . . ?
OH3 Cu2 H2O2 85.94(5) . . ?
OH1 Cu2 H2O2 99.92(5) . . ?
OH2 Cu2 H2O1 89.38(6) . 4_566 ?
O3 Cu2 H2O1 94.74(5) . 4_566 ?
OH3 Cu2 H2O1 85.97(5) . 4_566 ?
OH1 Cu2 H2O1 88.13(5) . 4_566 ?
H2O2 Cu2 H2O1 169.94(6) . 4_566 ?
OH2 Cu2 Cu1 40.15(4) . . ?
O3 Cu2 Cu1 135.13(4) . . ?
OH3 Cu2 Cu1 138.31(4) . . ?
OH1 Cu2 Cu1 41.94(4) . . ?
H2O2 Cu2 Cu1 89.19(4) . . ?
H2O1 Cu2 Cu1 92.88(4) 4_566 . ?
OH2 Cu2 O4 130.89(4) . . ?
O3 Cu2 O4 44.35(4) . . ?
OH3 Cu2 O4 96.02(4) . . ?
OH1 Cu2 O4 88.44(4) . . ?
H2O2 Cu2 O4 48.61(4) . . ?
H2O1 Cu2 O4 138.48(5) 4_566 . ?
Cu1 Cu2 O4 111.27(2) . . ?
OH2 Cu2 OH2 123.21(5) . 4_566 ?
O3 Cu2 OH2 62.58(4) . 4_566 ?
OH3 Cu2 OH2 53.81(4) . 4_566 ?
OH1 Cu2 OH2 121.43(4) . 4_566 ?
H2O2 Cu2 OH2 130.56(4) . 4_566 ?
H2O1 Cu2 OH2 46.61(4) 4_566 4_566 ?
Cu1 Cu2 OH2 139.49(2) . 4_566 ?
O4 Cu2 OH2 102.95(3) . 4_566 ?
OH2 Cu2 O2 134.29(4) . 1_455 ?
O3 Cu2 O2 40.25(4) . 1_455 ?
OH3 Cu2 O2 124.86(4) . 1_455 ?
OH1 Cu2 O2 57.16(4) . 1_455 ?
H2O2 Cu2 O2 82.94(4) . 1_455 ?
H2O1 Cu2 O2 106.64(5) 4_566 1_455 ?
Cu1 Cu2 O2 95.40(2) . 1_455 ?
O4 Cu2 O2 40.50(3) . 1_455 ?
OH2 Cu2 O2 96.87(3) 4_566 1_455 ?
OH2 Cu2 O3 58.63(4) . 4_565 ?
O3 Cu2 O3 115.55(5) . 4_565 ?
OH3 Cu2 O3 128.19(4) . 4_565 ?
OH1 Cu2 O3 56.67(4) . 4_565 ?
H2O2 Cu2 O3 50.07(4) . 4_565 ?
H2O1 Cu2 O3 133.29(4) 4_566 4_565 ?
Cu1 Cu2 O3 40.523(19) . 4_565 ?
O4 Cu2 O3 75.79(3) . 4_565 ?
OH2 Cu2 O3 177.58(3) 4_566 4_565 ?
O2 Cu2 O3 80.82(3) 1_455 4_565 ?
O1 Zn O4 109.12(6) 1_455 2_545 ?
O1 Zn O2 110.49(5) 1_455 1_455 ?
O4 Zn O2 106.38(6) 2_545 1_455 ?
O1 Zn OH1 112.31(6) 1_455 . ?
O4 Zn OH1 113.58(6) 2_545 . ?
O2 Zn OH1 104.71(5) 1_455 . ?
O1 Zn O1 73.43(5) 1_455 3_655 ?
O4 Zn O1 48.05(5) 2_545 3_655 ?
O2 Zn O1 150.71(4) 1_455 3_655 ?
OH1 Zn O1 99.93(4) . 3_655 ?
O1 Zn O3 114.21(4) 1_455 . ?
O4 Zn O3 135.03(5) 2_545 . ?
O2 Zn O3 47.09(4) 1_455 . ?
OH1 Zn O3 59.61(4) . . ?
O1 Zn O3 159.46(3) 3_655 . ?
O1 Zn O3 47.02(5) 1_455 4_565 ?
O4 Zn O3 125.93(5) 2_545 4_565 ?
O2 Zn O3 126.74(4) 1_455 4_565 ?
OH1 Zn O3 65.46(4) . 4_565 ?
O1 Zn O3 78.08(3) 3_655 4_565 ?
O3 Zn O3 93.34(2) . 4_565 ?
O1 Zn O4 76.19(5) 1_455 . ?
O4 Zn O4 147.85(2) 2_545 . ?
O2 Zn O4 45.40(4) 1_455 . ?
OH1 Zn O4 91.83(4) . . ?
O1 Zn O4 149.61(3) 3_655 . ?
O3 Zn O4 43.10(3) . . ?
O3 Zn O4 81.63(3) 4_565 . ?
O1 Zn H2O1 159.63(5) 1_455 2_645 ?
O4 Zn H2O1 69.17(5) 2_545 2_645 ?
O2 Zn H2O1 88.95(5) 1_455 2_645 ?
OH1 Zn H2O1 54.39(5) . 2_645 ?
O1 Zn H2O1 92.73(3) 3_655 2_645 ?
O3 Zn H2O1 74.24(3) . 2_645 ?
O3 Zn H2O1 116.40(4) 4_565 2_645 ?
O4 Zn H2O1 116.63(3) . 2_645 ?
O1 Zn H2O2 107.10(5) 1_455 2_545 ?
O4 Zn H2O2 42.85(5) 2_545 2_545 ?
O2 Zn H2O2 67.20(4) 1_455 2_545 ?
OH1 Zn H2O2 139.82(5) . 2_545 ?
O1 Zn H2O2 83.77(3) 3_655 2_545 ?
O3 Zn H2O2 110.35(3) . 2_545 ?
O3 Zn H2O2 151.82(3) 4_565 2_545 ?
O4 Zn H2O2 105.00(3) . 2_545 ?
H2O1 Zn H2O2 85.59(4) 2_645 2_545 ?
O1 Zn OH2 74.62(4) 1_455 1_455 ?
O4 Zn OH2 92.01(5) 2_545 1_455 ?
O2 Zn OH2 46.34(4) 1_455 1_455 ?
OH1 Zn OH2 147.52(4) . 1_455 ?
O1 Zn OH2 112.27(3) 3_655 1_455 ?
O3 Zn OH2 88.27(3) . 1_455 ?
O3 Zn OH2 116.06(3) 4_565 1_455 ?
O4 Zn OH2 58.02(3) . 1_455 ?
H2O1 Zn OH2 125.25(4) 2_645 1_455 ?
H2O2 Zn OH2 52.31(3) 2_545 1_455 ?
O1 Zn OH3 86.04(4) 1_455 2_645 ?
O4 Zn OH3 80.47(5) 2_545 2_645 ?
O2 Zn OH3 157.87(4) 1_455 2_645 ?
OH1 Zn OH3 54.07(4) . 2_645 ?
O1 Zn OH3 46.63(3) 3_655 2_645 ?
O3 Zn OH3 113.34(3) . 2_645 ?
O3 Zn OH3 54.64(3) 4_565 2_645 ?
O4 Zn OH3 131.61(3) . 2_645 ?
H2O1 Zn OH3 73.62(3) 2_645 2_645 ?
H2O2 Zn OH3 123.27(3) 2_545 2_645 ?
OH2 Zn OH3 155.76(3) 1_455 2_645 ?
O1 P O4 109.76(7) 4_466 . ?
O1 P O2 107.83(8) 4_466 1_455 ?
O4 P O2 108.84(8) . 1_455 ?
O1 P O3 110.63(7) 4_466 . ?
O4 P O3 109.77(8) . . ?
O2 P O3 109.96(7) 1_455 . ?
O1 P H2O2 143.88(6) 4_466 . ?
O4 P H2O2 48.55(6) . . ?
O2 P H2O2 106.97(6) 1_455 . ?
O3 P H2O2 65.16(6) . . ?
O1 P OH2 85.03(6) 4_466 1_455 ?
O4 P OH2 76.75(6) . 1_455 ?
O2 P OH2 49.41(5) 1_455 1_455 ?
O3 P OH2 158.43(5) . 1_455 ?
H2O2 P OH2 111.06(4) . 1_455 ?
O1 P OH1 152.06(6) 4_466 . ?
O4 P OH1 98.16(6) . . ?
O2 P OH1 62.04(5) 1_455 . ?
O3 P OH1 56.49(5) . . ?
H2O2 P OH1 58.19(3) . . ?
OH2 P OH1 102.78(3) 1_455 . ?
P O1 Zn 132.42(8) 4_665 1_655 ?
P O1 O2 36.22(4) 4_665 4_565 ?
Zn O1 O2 151.75(7) 1_655 4_565 ?
P O1 O4 35.22(4) 4_665 4_665 ?
Zn O1 O4 129.25(7) 1_655 4_665 ?
O2 O1 O4 60.21(5) 4_565 4_665 ?
P O2 Zn 120.59(8) 1_655 1_655 ?
P O2 O1 35.94(5) 1_655 4_566 ?
Zn O2 O1 156.48(7) 1_655 4_566 ?
P O2 O4 35.55(5) 1_655 1_655 ?
Zn O2 O4 100.88(6) 1_655 1_655 ?
O1 O2 O4 60.45(5) 4_566 1_655 ?
P O3 Cu2 127.36(8) . . ?
P O3 Cu1 129.87(7) . 4_566 ?
Cu2 O3 Cu1 90.31(5) . 4_566 ?
P O3 O4 35.02(5) . . ?
Cu2 O3 O4 102.25(6) . . ?
Cu1 O3 O4 116.13(6) 4_566 . ?
P O4 Zn 131.23(9) . 2 ?
P O4 O2 35.61(4) . 1_455 ?
Zn O4 O2 146.31(8) 2 1_455 ?
P O4 O1 35.01(5) . 4_466 ?
Zn O4 O1 97.04(6) 2 4_466 ?
O2 O4 O1 59.33(5) 1_455 4_466 ?
Zn OH1 Cu1 120.94(7) . . ?
Zn OH1 Cu2 119.83(6) . . ?
Cu1 OH1 Cu2 94.43(5) . . ?
Zn OH1 OH2 143.12(7) . . ?
Cu1 OH1 OH2 47.26(4) . . ?
Cu2 OH1 OH2 47.57(4) . . ?
Zn OH1 H1 100(2) . . ?
Cu1 OH1 H1 116(2) . . ?
Cu2 OH1 H1 106(2) . . ?
OH2 OH1 H1 117(2) . . ?
Cu1 OH2 Cu2 99.22(6) . . ?
Cu1 OH2 OH1 48.91(4) . . ?
Cu2 OH2 OH1 50.75(4) . . ?
Cu1 OH2 H2O1 103.29(6) . . ?
Cu2 OH2 H2O1 121.65(7) . . ?
OH1 OH2 H2O1 130.63(7) . . ?
Cu1 OH2 H2 110(2) . . ?
Cu2 OH2 H2 113(2) . . ?
OH1 OH2 H2 119(2) . . ?
H2O1 OH2 H2 108(2) . . ?
Cu1 OH3 Cu1 97.75(5) 2_655 4_566 ?
Cu1 OH3 Cu2 110.40(6) 2_655 . ?
Cu1 OH3 Cu2 103.23(6) 4_566 . ?
Cu1 OH3 OH3 49.35(4) 2_655 3_666 ?
Cu1 OH3 OH3 48.41(4) 4_566 3_666 ?
Cu2 OH3 OH3 116.00(8) . 3_666 ?
Cu1 OH3 H3 123(2) 2_655 . ?
Cu1 OH3 H3 113(2) 4_566 . ?
Cu2 OH3 H3 108(2) . . ?
OH3 OH3 H3 135(2) 3_666 . ?
Cu2 H2O1 OH2 90.82(6) 4_565 . ?
Cu2 H2O1 OH1 145.14(8) 4_565 2_655 ?
OH2 H2O1 OH1 87.92(6) . 2_655 ?
Cu2 H2O1 OH3 41.52(3) 4_565 4_565 ?
OH2 H2O1 OH3 60.99(5) . 4_565 ?
OH1 H2O1 OH3 148.60(7) 2_655 4_565 ?
Cu2 H2O1 H4 93(2) 4_565 . ?
OH2 H2O1 H4 114(2) . . ?
OH1 H2O1 H4 119(2) 2_655 . ?
OH3 H2O1 H4 81(2) 4_565 . ?
Cu2 H2O1 H5 100(2) 4_565 . ?
OH2 H2O1 H5 9(2) . . ?
OH1 H2O1 H5 80(2) 2_655 . ?
OH3 H2O1 H5 69(2) 4_565 . ?
H4 H2O1 H5 113(3) . . ?
Cu2 H2O2 Cu1 83.10(5) . 2_655 ?
Cu2 H2O2 O4 89.85(6) . . ?
Cu1 H2O2 O4 97.58(6) 2_655 . ?
Cu2 H2O2 O3 91.66(5) . 4_565 ?
Cu1 H2O2 O3 153.79(7) 2_655 4_565 ?
O4 H2O2 O3 108.11(7) . 4_565 ?
Cu2 H2O2 H6 108(2) . . ?
Cu1 H2O2 H6 137(2) 2_655 . ?
O4 H2O2 H6 124(2) . . ?
O3 H2O2 H6 24(2) 4_565 . ?
Cu2 H2O2 H7 98(2) . . ?
Cu1 H2O2 H7 107(2) 2_655 . ?
O4 H2O2 H7 12(2) . . ?
O3 H2O2 H7 99(2) 4_565 . ?
H6 H2O2 H7 112(3) . . ?
 
loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_site_symmetry_A
OH1 H1 H2O1  0.940(10) 1.888(13) 2.811(2) 166(4) 2_645
OH2 H2 O2  0.940(10) 1.829(12) 2.7568(18) 169(3) .
OH3 H3 O1  0.941(10) 1.888(10) 2.8286(18) 179(3) 4_566
H2O1 H4 O2  0.937(10) 2.451(13) 3.373(2) 168(3) 4_565
H2O1 H5 OH2  0.940(10) 1.705(13) 2.626(2) 166(3) .
H2O2 H6 O3  0.938(10) 2.07(2) 2.8958(19) 146(3) 4_565
H2O2 H7 O4  0.941(10) 1.736(15) 2.646(2) 162(4) .
 
_diffrn_measured_fraction_theta_max    0.831
_diffrn_reflns_theta_full              33.66
_diffrn_measured_fraction_theta_full   0.831
_refine_diff_density_max    0.575
_refine_diff_density_min   -0.538
_refine_diff_density_rms    0.106
