 
data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'O14 P2 Sr2 Te2 Zn3' 
_chemical_formula_weight          912.49 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 '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' 
 'Sr'  'Sr'  -1.5307   3.2498 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Te'  'Te'  -0.5308   1.6751 
 '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                    5.248(4) 
_cell_length_b                    7.895(7) 
_cell_length_c                    15.336(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.409(9) 
_cell_angle_gamma                 90.00 
_cell_volume                      635.4(9) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     572(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        Prism 
_exptl_crystal_colour             Colorless 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.769 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              824 
_exptl_absorpt_coefficient_mu     18.752 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       572(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             6374 
_diffrn_reflns_av_R_equivalents   0.0558 
_diffrn_reflns_av_sigmaI/netI     0.0482 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.66 
_diffrn_reflns_theta_max          27.62 
_reflns_number_total              1458 
_reflns_number_gt                 1294 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0332P)²+1.7768P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          1458 
_refine_ls_number_parameters      106 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0395 
_refine_ls_R_factor_gt            0.0331 
_refine_ls_wR_factor_ref          0.0878 
_refine_ls_wR_factor_gt           0.0842 
_refine_ls_goodness_of_fit_ref    1.209 
_refine_ls_restrained_S_all       1.208 
_refine_ls_shift/su_max           0.000 
_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 
Sr1 Sr 0.50188(12) 0.94914(9) 0.70308(5) 0.00959(18) Uani 1 1 d . . . 
Te1 Te 0.51464(8) 0.72900(6) 0.49242(3) 0.00907(15) Uani 1 1 d . . . 
Zn1 Zn 0.99096(15) 0.60861(11) 0.61694(5) 0.0099(2) Uani 1 1 d . . . 
Zn2 Zn 0.0000 0.0000 0.5000 0.0317(4) Uani 1 2 d S . . 
P1 P 0.9537(3) 0.7350(2) 0.80708(12) 0.0076(4) Uani 1 1 d . . . 
O1 O 0.8010(9) 0.6832(7) 0.7238(3) 0.0085(10) Uani 1 1 d . . . 
O2 O 0.2535(11) 0.7588(7) 0.5746(4) 0.0222(14) Uani 1 1 d . . . 
O3 O 0.7044(9) 0.8983(6) 0.5536(3) 0.0107(11) Uani 1 1 d U . . 
O4 O 0.8417(9) 0.9093(6) 0.8309(4) 0.0122(11) Uani 1 1 d . . . 
O5 O 0.8837(10) 0.6065(7) 0.8782(4) 0.0164(12) Uani 1 1 d . . . 
O6 O 0.2402(9) 0.7383(7) 0.7898(4) 0.0129(11) Uani 1 1 d . . . 
O7 O 0.7112(10) 0.5492(7) 0.5391(4) 0.0173(12) 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 
Sr1 O6 2.540(5) . ? 
Sr1 O3 2.566(5) . ? 
Sr1 O1 2.639(5) . ? 
Sr1 O6 2.656(6) 2_656 ? 
Sr1 O4 2.659(5) . ? 
Sr1 O5 2.675(6) 2_656 ? 
Sr1 O1 2.688(5) 2_656 ? 
Sr1 O2 2.793(6) . ? 
Sr1 P1 3.291(3) 2_656 ? 
Sr1 P1 3.312(3) . ? 
Sr1 P1 3.646(3) 2_756 ? 
Sr1 Te1 3.670(3) . ? 
Te1 O2 1.883(5) . ? 
Te1 O7 1.892(6) . ? 
Te1 O3 1.909(5) . ? 
Te1 Sr1 3.931(3) 3_676 ? 
Zn1 O2 1.934(6) 1_655 ? 
Zn1 O7 1.943(6) . ? 
Zn1 O4 1.969(5) 2_746 ? 
Zn1 O1 2.012(5) . ? 
Zn2 O3 1.935(5) 3_666 ? 
Zn2 O3 1.935(5) 1_445 ? 
Zn2 O5 2.134(6) 4_465 ? 
Zn2 O5 2.134(6) 2_646 ? 
P1 O6 1.529(5) 1_655 ? 
P1 O5 1.536(6) . ? 
P1 O4 1.541(5) . ? 
P1 O1 1.558(5) . ? 
P1 Sr1 3.291(3) 2_646 ? 
P1 Sr1 3.646(3) 2_746 ? 
P1 Sr1 3.707(3) 1_655 ? 
O1 Sr1 2.688(5) 2_646 ? 
O2 Zn1 1.934(6) 1_455 ? 
O3 Zn2 1.935(5) 1_665 ? 
O4 Zn1 1.969(5) 2_756 ? 
O5 Zn2 2.134(6) 2_656 ? 
O5 Sr1 2.675(6) 2_646 ? 
O6 P1 1.529(5) 1_455 ? 
O6 Sr1 2.656(6) 2_646 ? 
 
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 
O6 Sr1 O3 126.45(17) . . ? 
O6 Sr1 O1 74.86(17) . . ? 
O3 Sr1 O1 74.52(16) . . ? 
O6 Sr1 O6 145.00(9) . 2_656 ? 
O3 Sr1 O6 87.54(16) . 2_656 ? 
O1 Sr1 O6 112.11(17) . 2_656 ? 
O6 Sr1 O4 84.18(17) . . ? 
O3 Sr1 O4 111.13(17) . . ? 
O1 Sr1 O4 54.71(15) . . ? 
O6 Sr1 O4 74.48(16) 2_656 . ? 
O6 Sr1 O5 97.97(18) . 2_656 ? 
O3 Sr1 O5 88.45(17) . 2_656 ? 
O1 Sr1 O5 150.78(16) . 2_656 ? 
O6 Sr1 O5 90.19(17) 2_656 2_656 ? 
O4 Sr1 O5 154.08(16) . 2_656 ? 
O6 Sr1 O1 84.76(17) . 2_656 ? 
O3 Sr1 O1 136.93(15) . 2_656 ? 
O1 Sr1 O1 148.17(7) . 2_656 ? 
O6 Sr1 O1 72.22(16) 2_656 2_656 ? 
O4 Sr1 O1 99.73(15) . 2_656 ? 
O5 Sr1 O1 55.08(15) 2_656 2_656 ? 
O6 Sr1 O2 76.44(18) . . ? 
O3 Sr1 O2 58.63(16) . . ? 
O1 Sr1 O2 86.04(17) . . ? 
O6 Sr1 O2 136.59(18) 2_656 . ? 
O4 Sr1 O2 139.78(18) . . ? 
O5 Sr1 O2 64.76(18) 2_656 . ? 
O1 Sr1 O2 112.95(16) 2_656 . ? 
O6 Sr1 P1 94.54(14) . 2_656 ? 
O3 Sr1 P1 111.74(12) . 2_656 ? 
O1 Sr1 P1 169.29(12) . 2_656 ? 
O6 Sr1 P1 77.42(13) 2_656 2_656 ? 
O4 Sr1 P1 126.80(12) . 2_656 ? 
O5 Sr1 P1 27.44(12) 2_656 2_656 ? 
O1 Sr1 P1 27.95(11) 2_656 2_656 ? 
O2 Sr1 P1 90.02(14) . 2_656 ? 
O6 Sr1 P1 78.52(13) . . ? 
O3 Sr1 P1 92.92(13) . . ? 
O1 Sr1 P1 27.50(11) . . ? 
O6 Sr1 P1 93.22(13) 2_656 . ? 
O4 Sr1 P1 27.21(11) . . ? 
O5 Sr1 P1 176.38(13) 2_656 . ? 
O1 Sr1 P1 124.98(12) 2_656 . ? 
O2 Sr1 P1 113.21(14) . . ? 
P1 Sr1 P1 152.90(4) 2_656 . ? 
O6 Sr1 P1 148.76(13) . 2_756 ? 
O3 Sr1 P1 74.28(12) . 2_756 ? 
O1 Sr1 P1 91.84(13) . 2_756 ? 
O6 Sr1 P1 21.58(11) 2_656 2_756 ? 
O4 Sr1 P1 65.36(12) . 2_756 ? 
O5 Sr1 P1 106.43(14) 2_656 2_756 ? 
O1 Sr1 P1 93.33(13) 2_656 2_756 ? 
O2 Sr1 P1 131.67(12) . 2_756 ? 
P1 Sr1 P1 98.19(8) 2_656 2_756 ? 
P1 Sr1 P1 77.18(6) . 2_756 ? 
O6 Sr1 Te1 99.43(13) . . ? 
O3 Sr1 Te1 29.40(11) . . ? 
O1 Sr1 Te1 73.41(11) . . ? 
O6 Sr1 Te1 115.52(12) 2_656 . ? 
O4 Sr1 Te1 125.22(12) . . ? 
O5 Sr1 Te1 80.12(12) 2_656 . ? 
O1 Sr1 Te1 135.04(10) 2_656 . ? 
O2 Sr1 Te1 30.18(11) . . ? 
P1 Sr1 Te1 107.52(5) 2_656 . ? 
P1 Sr1 Te1 99.48(6) . . ? 
P1 Sr1 Te1 103.68(4) 2_756 . ? 
O2 Te1 O7 103.8(3) . . ? 
O2 Te1 O3 87.9(2) . . ? 
O7 Te1 O3 93.4(2) . . ? 
O2 Te1 Sr1 48.22(18) . . ? 
O7 Te1 Sr1 92.06(18) . . ? 
O3 Te1 Sr1 41.29(15) . . ? 
O2 Te1 Sr1 114.7(2) . 3_676 ? 
O7 Te1 Sr1 141.48(18) . 3_676 ? 
O3 Te1 Sr1 86.02(16) . 3_676 ? 
Sr1 Te1 Sr1 111.40(7) . 3_676 ? 
O2 Zn1 O7 118.6(3) 1_655 . ? 
O2 Zn1 O4 108.0(2) 1_655 2_746 ? 
O7 Zn1 O4 112.9(2) . 2_746 ? 
O2 Zn1 O1 116.9(2) 1_655 . ? 
O7 Zn1 O1 101.2(2) . . ? 
O4 Zn1 O1 97.2(2) 2_746 . ? 
O2 Zn1 Sr1 99.26(18) 1_655 . ? 
O7 Zn1 Sr1 83.11(18) . . ? 
O4 Zn1 Sr1 134.18(17) 2_746 . ? 
O1 Zn1 Sr1 37.04(14) . . ? 
O3 Zn2 O3 180.000(1) 3_666 1_445 ? 
O3 Zn2 O5 91.0(2) 3_666 4_465 ? 
O3 Zn2 O5 89.0(2) 1_445 4_465 ? 
O3 Zn2 O5 89.0(2) 3_666 2_646 ? 
O3 Zn2 O5 91.0(2) 1_445 2_646 ? 
O5 Zn2 O5 180.000(1) 4_465 2_646 ? 
O6 P1 O5 112.0(3) 1_655 . ? 
O6 P1 O4 113.8(3) 1_655 . ? 
O5 P1 O4 109.1(3) . . ? 
O6 P1 O1 111.3(3) 1_655 . ? 
O5 P1 O1 106.5(3) . . ? 
O4 P1 O1 103.5(3) . . ? 
O6 P1 Sr1 135.9(2) 1_655 2_646 ? 
O5 P1 Sr1 53.4(2) . 2_646 ? 
O4 P1 Sr1 110.2(2) . 2_646 ? 
O1 P1 Sr1 54.0(2) . 2_646 ? 
O6 P1 Sr1 127.6(2) 1_655 . ? 
O5 P1 Sr1 120.3(2) . . ? 
O4 P1 Sr1 52.1(2) . . ? 
O1 P1 Sr1 51.5(2) . . ? 
Sr1 P1 Sr1 79.05(7) 2_646 . ? 
O6 P1 Sr1 39.7(2) 1_655 2_746 ? 
O5 P1 Sr1 79.2(2) . 2_746 ? 
O4 P1 Sr1 149.7(2) . 2_746 ? 
O1 P1 Sr1 101.6(2) . 2_746 ? 
Sr1 P1 Sr1 98.19(8) 2_646 2_746 ? 
Sr1 P1 Sr1 148.66(7) . 2_746 ? 
O6 P1 Sr1 31.9(2) 1_655 1_655 ? 
O5 P1 Sr1 142.8(2) . 1_655 ? 
O4 P1 Sr1 89.6(2) . 1_655 ? 
O1 P1 Sr1 99.4(2) . 1_655 ? 
Sr1 P1 Sr1 149.11(7) 2_646 1_655 ? 
Sr1 P1 Sr1 96.61(7) . 1_655 ? 
Sr1 P1 Sr1 69.70(6) 2_746 1_655 ? 
P1 O1 Zn1 119.3(3) . . ? 
P1 O1 Sr1 101.0(2) . . ? 
Zn1 O1 Sr1 115.6(2) . . ? 
P1 O1 Sr1 98.1(2) . 2_646 ? 
Zn1 O1 Sr1 115.9(2) . 2_646 ? 
Sr1 O1 Sr1 104.14(17) . 2_646 ? 
Te1 O2 Zn1 132.2(3) . 1_455 ? 
Te1 O2 Sr1 101.6(2) . . ? 
Zn1 O2 Sr1 115.0(3) 1_455 . ? 
Te1 O3 Zn2 119.9(3) . 1_665 ? 
Te1 O3 Sr1 109.3(2) . . ? 
Zn2 O3 Sr1 130.7(2) 1_665 . ? 
P1 O4 Zn1 129.8(3) . 2_756 ? 
P1 O4 Sr1 100.7(3) . . ? 
Zn1 O4 Sr1 120.0(2) 2_756 . ? 
P1 O5 Zn2 144.4(4) . 2_656 ? 
P1 O5 Sr1 99.2(3) . 2_646 ? 
Zn2 O5 Sr1 115.8(2) 2_656 2_646 ? 
P1 O6 Sr1 129.6(3) 1_455 . ? 
P1 O6 Sr1 118.7(3) 1_455 2_646 ? 
Sr1 O6 Sr1 107.92(19) . 2_646 ? 
Te1 O7 Zn1 117.3(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              27.62 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    1.291 
_refine_diff_density_min   -1.893 
_refine_diff_density_rms    0.343 
