data_PCN-12-Ge_in_P4mmm_final_rietveld _audit_creation_date 2012-01-12 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P4/MMM' _symmetry_Int_Tables_number 123 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -y,x,z y,-x,z -x,y,-z x,-y,-z y,x,-z -y,-x,-z -x,-y,-z x,y,-z y,-x,-z -y,x,-z x,-y,z -x,y,z -y,-x,z y,x,z _cell_length_a 34.2146 _cell_length_b 34.2146 _cell_length_c 23.7709 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 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 O1 O 0.03858 0.19703 -0.29796 0.05886 Uani 1.00 O2 O 0.03838 0.24252 -0.23076 0.06902 Uani 1.00 O3 O 0.19079 0.24526 -0.44388 0.06721 Uani 1.00 O4 O 0.14520 0.19899 -0.44446 0.07926 Uani 1.00 O5 O 0.30104 0.35517 -0.22946 0.08068 Uani 1.00 O6 O 0.33356 0.38769 -0.29596 0.07997 Uani 1.00 O7 O 0.19493 0.46164 -0.44446 0.07181 Uani 1.00 O8 O 0.25992 0.46185 -0.44460 0.07272 Uani 1.00 C9 C 0.08434 0.25001 -0.30666 0.05045 Uani 1.00 C10 C 0.10451 0.23244 -0.35239 0.06736 Uani 1.00 H11 H 0.09535 0.20364 -0.36721 0.07400 Uiso 1.00 C12 C 0.13714 0.25114 -0.37790 0.05626 Uani 1.00 C13 C 0.14926 0.28815 -0.35715 0.05740 Uani 1.00 H14 H 0.17434 0.30302 -0.37589 0.06300 Uiso 1.00 C15 C 0.12880 0.30608 -0.31215 0.05746 Uani 1.00 C16 C 0.09654 0.28713 -0.28734 0.05195 Uani 1.00 H17 H 0.08124 0.30130 -0.25236 0.05700 Uiso 1.00 C18 C 0.26409 0.38218 -0.30660 0.07648 Uani 1.00 C19 C 0.26351 0.40838 -0.35300 0.04946 Uani 1.00 H20 H 0.29076 0.42169 -0.36736 0.05400 Uiso 1.00 C21 C 0.22785 0.41889 -0.37940 0.05485 Uani 1.00 C22 C 0.19256 0.40222 -0.35959 0.05375 Uani 1.00 H23 H 0.16477 0.41035 -0.37892 0.05900 Uiso 1.00 C24 C 0.19286 0.37572 -0.31392 0.07843 Uani 1.00 C25 C 0.22849 0.36560 -0.28771 0.07710 Uani 1.00 H26 H 0.22828 0.34564 -0.25170 0.08500 Uiso 1.00 Ge27 Ge 0.14395 0.35679 -0.28276 0.08720 Uani 1.00 C28 C 0.10176 0.39390 -0.29912 0.09600 Uiso 1.00 C29 C 0.14912 0.35302 -0.20024 0.09600 Uiso 1.00 C30 C 0.05196 0.22895 -0.27729 0.04769 Uani 1.00 C31 C 0.15876 0.23104 -0.42460 0.05288 Uani 1.00 C32 C 0.30142 0.37433 -0.27603 0.05962 Uani 1.00 C33 C 0.22750 0.44876 -0.42533 0.04865 Uani 1.00 O34 O 0.96151 0.14261 -0.22035 0.06287 Uani 1.00 O35 O 0.96156 0.18807 -0.15312 0.06952 Uani 1.00 C36 C 0.94802 0.15623 -0.17378 0.05734 Uani 1.00 C37 C 0.91541 0.13555 -0.14435 0.05653 Uani 1.00 C38 C 0.90013 0.15030 -0.09289 0.04800 Uani 1.00 H39 H 0.91320 0.17600 -0.07318 0.05300 Uiso 1.00 O40 O 0.33937 0.39403 -0.15162 0.07888 Uani 1.00 O41 O 0.37179 0.42634 -0.21838 0.07916 Uani 1.00 C42 C 0.35230 0.42620 -0.17213 0.07862 Uani 1.00 C43 C 0.34348 0.46393 -0.14298 0.06628 Uani 1.00 C44 C 0.32158 0.46432 -0.09214 0.06827 Uani 1.00 H45 H 0.31245 0.43692 -0.07260 0.07500 Uiso 1.00 H46 H 0.07466 0.38460 -0.27635 0.00000 Uiso 1.00 H47 H 0.09596 0.39442 -0.34569 0.00000 Uiso 1.00 H48 H 0.11053 0.42373 -0.28455 0.00000 Uiso 1.00 H49 H 0.16996 0.32901 -0.18931 0.00000 Uiso 1.00 H50 H 0.11993 0.34656 -0.18114 0.00000 Uiso 1.00 H51 H 0.16034 0.38137 -0.18318 0.00000 Uiso 1.00 H52 H 0.77463 0.16112 -0.03864 0.00000 Uiso 1.00 H53 H 0.22462 0.45448 -0.03864 0.00000 Uiso 1.00 Cu54 Cu 0.00000 0.16524 -0.26589 0.05003 Uani 1.00 Cu55 Cu -0.00000 0.21984 -0.18521 0.04324 Uani 1.00 O56 O 0.00000 0.12649 -0.32285 0.15336 Uani 1.00 O57 O -0.00000 0.25859 -0.12823 0.09371 Uani 1.00 Cu58 Cu 0.22267 0.22267 -0.50000 0.05020 Uani 1.00 Cu59 Cu 0.16757 0.16757 -0.50000 0.06137 Uani 1.00 O60 O 0.26171 0.26171 -0.50000 0.08053 Uani 1.00 O61 O 0.12853 0.12853 -0.50000 0.21393 Uani 1.00 Cu62 Cu 0.34424 0.34424 -0.18364 0.06631 Uani 1.00 Cu63 Cu 0.38313 0.38313 -0.26375 0.06532 Uani 1.00 O64 O 0.31690 0.31690 -0.12654 0.14445 Uani 1.00 O65 O 0.41056 0.41056 -0.32066 0.16559 Uani 1.00 Cu66 Cu 0.50000 0.73356 -0.50000 0.05764 Uani 1.00 Cu67 Cu 0.50000 0.81164 -0.50000 0.06102 Uani 1.00 O68 O 0.50000 0.67835 -0.50000 0.12379 Uani 1.00 O69 O 0.50000 0.86686 -0.50000 0.17084 Uani 1.00 C70 C 0.89757 0.10243 -0.16950 0.04704 Uani 1.00 H71 H 0.90871 0.09129 -0.20969 0.05200 Uiso 1.00 C72 C 0.86728 0.13272 -0.06745 0.04248 Uani 1.00 Ge73 Ge 0.84434 0.15566 -0.00000 0.04080 Uani 1.00 C74 C 0.78755 0.14737 -0.00000 0.04500 Uiso 0.50 C75 C 0.24348 0.45392 -0.00000 0.09500 Uiso 0.50 H76 H 0.78087 0.11540 -0.00000 0.00000 Uiso 1.00 H77 H 0.26140 0.42662 -0.00000 0.00000 Uiso 1.00 C78 C 0.50000 0.64541 -0.16785 0.08186 Uani 1.00 H79 H 0.50000 0.62912 -0.20760 0.09000 Uiso 1.00 C80 C 0.50000 0.68957 -0.06706 0.07293 Uani 1.00 Ge81 Ge 0.50000 0.72231 -0.00000 0.08614 Uani 1.00 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.06718 0.05310 0.05629 -0.01517 0.00875 -0.00984 O2 0.07044 0.07260 0.06401 -0.01517 0.03828 -0.00000 O3 0.04660 0.09102 0.06401 -0.02492 0.02406 -0.00437 O4 0.07802 0.07477 0.08498 -0.00975 0.03390 -0.01859 O5 0.06935 0.09211 0.08057 -0.01625 0.00328 0.02406 O6 0.07260 0.08452 0.08277 -0.00650 0.02187 0.02734 O7 0.01517 0.09211 0.10816 0.00542 0.00437 0.01531 O8 0.04551 0.09427 0.07836 -0.00108 0.02187 0.02515 C9 0.03142 0.07910 0.04084 -0.00108 -0.01203 0.02734 C10 0.03901 0.07477 0.08829 -0.00433 0.02187 0.02843 C12 0.07260 0.05093 0.04525 -0.00000 -0.00547 0.01422 C13 0.06610 0.05093 0.05518 -0.00650 -0.00109 0.02734 C15 0.07044 0.03793 0.06401 0.00759 0.03171 0.00875 C16 0.04334 0.06393 0.04856 -0.00975 0.00656 -0.00656 C18 0.01300 0.05310 0.16334 -0.00650 -0.02734 -0.00109 C19 0.05093 0.04226 0.05518 0.00217 0.00656 0.00547 C21 0.06393 0.04985 0.05077 0.01192 0.01968 -0.00766 C22 0.06393 0.04985 0.04746 -0.01192 -0.00437 0.00766 C24 0.06285 0.10403 0.06843 -0.00108 0.01968 -0.02187 C25 0.09536 0.04985 0.08609 -0.01625 0.02625 -0.01531 Ge27 0.10186 0.07477 0.08498 -0.01409 0.04702 -0.00766 C30 0.01084 0.07044 0.06181 0.00108 0.00328 0.01640 C31 0.08452 0.04985 0.02428 -0.00867 -0.01750 -0.00875 C32 0.04660 0.06935 0.06291 -0.00542 0.02515 -0.00109 C33 0.04226 0.06285 0.04084 -0.00867 0.00875 -0.02734 O34 0.06718 0.05852 0.06291 -0.01192 0.00437 0.00875 O35 0.07585 0.04443 0.08829 -0.02059 0.03499 -0.01422 C36 0.08886 0.03901 0.04415 0.01842 0.00766 0.00437 C37 0.02059 0.05960 0.08940 -0.00650 -0.01968 0.04046 C38 0.04118 0.04985 0.05298 -0.00325 -0.00547 0.00766 O40 0.09102 0.06285 0.08277 -0.01300 0.00437 0.01094 O41 0.09536 0.07369 0.06843 -0.01951 0.02625 0.00984 C42 0.07477 0.06177 0.09933 -0.00433 -0.04046 0.01640 C43 0.07585 0.03359 0.08940 0.02167 -0.04046 -0.00328 C44 0.08886 0.05635 0.05960 -0.01409 0.01640 -0.01750 Cu54 0.04096 0.04844 0.06070 -0.00000 0.00000 -0.00580 Cu55 0.03153 0.03749 0.06070 -0.00000 0.00000 0.00284 O56 0.17555 0.13112 0.15341 0.00000 0.00000 -0.03937 O57 0.09644 0.09861 0.08609 -0.00000 -0.00000 -0.01968 Cu58 0.04616 0.04616 0.05827 -0.01365 0.00000 0.00000 Cu59 0.05288 0.05288 0.07836 -0.01745 0.00000 0.00000 O60 0.06285 0.06285 0.11588 -0.02059 -0.00000 -0.00000 O61 0.19397 0.19397 0.25384 -0.13003 0.00000 -0.00000 Cu62 0.06144 0.06144 0.07604 -0.00401 0.01334 0.01334 Cu63 0.05808 0.05808 0.07979 -0.01127 0.00853 0.00853 O64 0.13003 0.13003 0.17327 -0.00759 0.04484 0.04484 O65 0.17555 0.17555 0.14568 -0.04118 0.04921 0.04921 Cu66 0.05982 0.03695 0.07615 0.00000 0.00000 -0.00000 Cu67 0.06177 0.04183 0.07946 0.00000 0.00000 -0.00000 O68 0.14629 0.06393 0.16113 0.00000 -0.00000 -0.00000 O69 0.16254 0.17338 0.17659 -0.00000 0.00000 -0.00000 C70 0.03359 0.03359 0.07395 0.00433 0.00656 -0.00656 C72 0.04551 0.04551 0.03642 -0.01409 0.00000 -0.00000 Ge73 0.03251 0.03251 0.05739 0.00542 0.00000 0.00000 C78 0.05310 0.09536 0.09712 0.00000 0.00000 0.00875 C80 0.07044 0.09427 0.05408 0.00000 0.00000 0.02953 Ge81 0.00759 0.16254 0.08829 -0.00000 -0.00000 0.00000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type O1 Cu54 1.872 . S O1 C30 1.282 . A O2 Cu55 1.871 . S O2 C30 1.286 . A O3 Cu58 1.889 . S O3 C31 1.284 . A O4 Cu59 1.867 . S O4 C31 1.281 . A O5 Cu62 1.874 . S O5 C32 1.287 . A O6 Cu63 1.867 . S O6 C32 1.282 . A O7 Cu67 1.875 3_655 S O7 C33 1.282 . A O8 Cu66 1.868 3_655 S O8 C33 1.281 . A C9 C16 1.414 . A C9 C10 1.421 . A C9 C30 1.495 . S C10 C12 1.422 . A C10 H11 1.093 . S C12 C13 1.421 . A C12 C31 1.501 . S C13 C15 1.418 . A C13 H14 1.093 . S C15 C16 1.409 . A C15 Ge27 1.941 . S C16 H17 1.096 . S C18 C19 1.421 . A C18 C25 1.417 . A C18 C32 1.494 . S C19 C21 1.418 . A C19 H20 1.093 . S C21 C22 1.416 . A C21 C33 1.495 . S C22 C24 1.414 . A C22 H23 1.092 . S C24 C25 1.412 . A C24 Ge27 1.941 . S C25 H26 1.095 . S Ge27 C28 1.961 . S Ge27 C29 1.974 . S C28 H46 1.120 . S C28 H47 1.125 . S C28 H48 1.119 . S C29 H49 1.118 . S C29 H50 1.119 . S C29 H51 1.119 . S O34 Cu54 1.873 1_655 S O34 C36 1.287 . A O35 Cu55 1.869 1_655 S O35 C36 1.282 . A C36 C37 1.495 . S C37 C70 1.419 . A C37 C38 1.423 . A C38 C72 1.411 . A C38 H39 1.092 . S O40 Cu62 1.873 . S O40 C42 1.282 . A O41 Cu63 1.870 . S O41 C42 1.286 . A C42 C43 1.496 . S C43 C44 1.422 . A C43 C78 1.420 3_655 A C44 C80 1.411 3_655 A C44 H45 1.092 . S H52 C74 1.123 . S H53 C75 1.123 . S Cu54 O34 1.873 1_455 S Cu54 O34 1.873 14_655 S Cu54 O1 1.872 14 S Cu54 O56 1.895 . S Cu54 Cu55 2.677 . S Cu55 O35 1.869 1_455 S Cu55 O35 1.869 14_655 S Cu55 O2 1.871 14 S Cu55 O57 1.895 . S Cu58 O3 1.889 7_554 S Cu58 O3 1.889 10_554 S Cu58 O3 1.889 16 S Cu58 O60 1.889 . S Cu58 Cu59 2.666 . S Cu59 O4 1.867 7_554 S Cu59 O4 1.867 10_554 S Cu59 O4 1.867 16 S Cu59 O61 1.889 . S Cu62 O5 1.874 16 S Cu62 O40 1.873 16 S Cu62 O64 1.895 . S Cu62 Cu63 2.677 . S Cu63 O41 1.870 16 S Cu63 O6 1.867 16 S Cu63 O65 1.895 . S Cu66 O8 1.868 4_565 S Cu66 O8 1.868 8_664 S Cu66 O8 1.868 11_564 S Cu66 O8 1.868 15_665 S Cu66 O68 1.889 . S Cu66 Cu67 2.671 . S Cu67 O7 1.875 4_565 S Cu67 O7 1.875 8_664 S Cu67 O7 1.875 11_564 S Cu67 O7 1.875 15_665 S Cu67 O69 1.889 . S C70 C37 1.419 15_665 A C70 H71 1.097 . S C72 C38 1.411 15_665 A C72 Ge73 1.950 . S Ge73 C72 1.950 8_665 S Ge73 C74 1.963 . S Ge73 C74 1.963 8_665 S C74 H52 1.123 10 S C74 H76 1.117 . S C75 Ge81 1.963 3_655 S C75 H53 1.123 10 S C75 H77 1.117 . S C78 C43 1.420 4_565 A C78 C43 1.420 15_665 A C78 H79 1.097 . S C80 C44 1.411 4_565 A C80 C44 1.411 15_665 A C80 Ge81 1.948 . S Ge81 C80 1.948 5_655 S Ge81 C75 1.963 4_565 S Ge81 C75 1.963 8_665 S