data_PCN-12-C_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 32.9784 _cell_length_b 32.9784 _cell_length_c 22.5110 _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 0.03971 0.20171 -0.29158 0.05408 Uani 1.00 O2 O 0.03941 0.24835 -0.22216 0.06343 Uani 1.00 O3 O 0.19601 0.25192 -0.44189 0.06175 Uani 1.00 O4 O 0.14926 0.20443 -0.44256 0.07272 Uani 1.00 O5 O 0.29556 0.35098 -0.22134 0.07409 Uani 1.00 O6 O 0.32893 0.38434 -0.29002 0.07340 Uani 1.00 O7 O 0.18741 0.46074 -0.44281 0.06555 Uani 1.00 O8 O 0.25409 0.46084 -0.44280 0.06671 Uani 1.00 C9 C 0.08700 0.25601 -0.29994 0.04644 Uani 1.00 C10 C 0.10786 0.23819 -0.34693 0.06163 Uani 1.00 H11 H 0.09861 0.20861 -0.36237 0.07400 Uiso 1.00 C12 C 0.14110 0.25767 -0.37319 0.05178 Uani 1.00 C13 C 0.15332 0.29573 -0.35170 0.05274 Uani 1.00 H14 H 0.17867 0.31060 -0.37253 0.06300 Uiso 1.00 C15 C 0.13255 0.31452 -0.30447 0.05269 Uani 1.00 C16 C 0.09923 0.29408 -0.27971 0.04774 Uani 1.00 H17 H 0.08241 0.30800 -0.24427 0.05700 Uiso 1.00 C18 C 0.25765 0.37861 -0.30118 0.06930 Uani 1.00 C19 C 0.25723 0.40596 -0.34826 0.04536 Uani 1.00 H20 H 0.28524 0.41973 -0.36270 0.05400 Uiso 1.00 C21 C 0.22089 0.41683 -0.37558 0.05041 Uani 1.00 C22 C 0.18450 0.40004 -0.35538 0.04942 Uani 1.00 H23 H 0.15691 0.40868 -0.37738 0.05900 Uiso 1.00 C24 C 0.18366 0.37300 -0.30720 0.07213 Uani 1.00 C25 C 0.22108 0.36131 -0.28227 0.07070 Uani 1.00 H26 H 0.22189 0.33951 -0.24686 0.08500 Uiso 1.00 C27 C 0.14329 0.35704 -0.28137 0.08010 Uani 1.00 C28 C 0.10760 0.38569 -0.29671 0.09600 Uiso 1.00 C29 C 0.14665 0.35642 -0.21294 0.09600 Uiso 1.00 C30 C 0.05350 0.23440 -0.27009 0.04364 Uani 1.00 C31 C 0.16320 0.23726 -0.42186 0.04887 Uani 1.00 C32 C 0.29596 0.37052 -0.26953 0.05471 Uani 1.00 C33 C 0.22077 0.44747 -0.42300 0.04476 Uani 1.00 O34 O 0.96047 0.14605 -0.21122 0.05773 Uani 1.00 O35 O 0.96058 0.19279 -0.14194 0.06364 Uani 1.00 C36 C 0.94657 0.16017 -0.16324 0.05279 Uani 1.00 C37 C 0.91266 0.13940 -0.13318 0.05156 Uani 1.00 C38 C 0.89639 0.15525 -0.08087 0.04402 Uani 1.00 H39 H 0.91147 0.18069 -0.06099 0.05300 Uiso 1.00 O40 O 0.33497 0.39123 -0.14133 0.07240 Uani 1.00 O41 O 0.36824 0.42436 -0.21025 0.07281 Uani 1.00 C42 C 0.34813 0.42427 -0.16258 0.07198 Uani 1.00 C43 C 0.33859 0.46311 -0.13283 0.06062 Uani 1.00 C44 C 0.31568 0.46346 -0.08072 0.06278 Uani 1.00 H45 H 0.30831 0.43482 -0.06085 0.07500 Uiso 1.00 H46 H 0.07991 0.37793 -0.27142 0.00000 Uiso 1.00 H47 H 0.09930 0.38331 -0.34402 0.00000 Uiso 1.00 H48 H 0.11538 0.41757 -0.28614 0.00000 Uiso 1.00 H49 H 0.16439 0.32997 -0.19745 0.00000 Uiso 1.00 H50 H 0.11667 0.35449 -0.19112 0.00000 Uiso 1.00 H51 H 0.16122 0.38457 -0.19659 0.00000 Uiso 1.00 H52 H 0.78129 0.16774 -0.03966 0.00000 Uiso 1.00 H53 H 0.22536 0.46396 -0.03966 0.00000 Uiso 1.00 Cu54 Cu 0.00000 0.16917 -0.25838 0.04583 Uani 1.00 Cu55 Cu -0.00000 0.22525 -0.17514 0.03952 Uani 1.00 O56 O 0.00000 0.12927 -0.31701 0.14083 Uani 1.00 O57 O -0.00000 0.26515 -0.11651 0.08614 Uani 1.00 Cu58 Cu 0.22872 0.22872 -0.50000 0.04601 Uani 1.00 Cu59 Cu 0.17223 0.17223 -0.50000 0.05618 Uani 1.00 O60 O 0.26879 0.26879 -0.50000 0.07357 Uani 1.00 O61 O 0.13216 0.13216 -0.50000 0.19602 Uani 1.00 Cu62 Cu 0.33999 0.33999 -0.17409 0.06079 Uani 1.00 Cu63 Cu 0.37985 0.37985 -0.25687 0.05983 Uani 1.00 O64 O 0.31213 0.31213 -0.11476 0.13234 Uani 1.00 O65 O 0.40786 0.40786 -0.31591 0.15228 Uani 1.00 Cu66 Cu 0.50000 0.73917 -0.50000 0.05273 Uani 1.00 Cu67 Cu 0.50000 0.81935 -0.50000 0.05584 Uani 1.00 O68 O 0.50000 0.68251 -0.50000 0.11327 Uani 1.00 O69 O 0.50000 0.87601 -0.50000 0.15682 Uani 1.00 C70 C 0.89455 0.10545 -0.15896 0.04291 Uani 1.00 H71 H 0.90641 0.09359 -0.19996 0.05200 Uiso 1.00 C72 C 0.86102 0.13898 -0.05522 0.03908 Uani 1.00 C73 C 0.84165 0.15835 -0.00000 0.03729 Uani 1.00 C74 C 0.79466 0.15321 -0.00000 0.04500 Uiso 1.00 C75 C 0.24509 0.46313 -0.00000 0.09500 Uiso 1.00 H76 H 0.78367 0.12172 -0.00000 0.00000 Uiso 1.00 H77 H 0.25957 0.43309 -0.00000 0.00000 Uiso 1.00 C78 C 0.50000 0.65014 -0.15857 0.07501 Uani 1.00 H79 H 0.50000 0.63320 -0.19941 0.09000 Uiso 1.00 C80 C 0.50000 0.69791 -0.05520 0.06717 Uani 1.00 C81 C 0.50000 0.72531 -0.00000 0.07908 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 0.06242 0.04933 0.05048 -0.01409 0.00799 -0.00898 O2 0.06544 0.06745 0.05741 -0.01409 0.03494 -0.00000 O3 0.04329 0.08457 0.05741 -0.02315 0.02196 -0.00399 O4 0.07248 0.06946 0.07621 -0.00906 0.03094 -0.01697 O5 0.06443 0.08557 0.07225 -0.01510 0.00299 0.02196 O6 0.06745 0.07852 0.07423 -0.00604 0.01996 0.02496 O7 0.01409 0.08557 0.09700 0.00503 0.00399 0.01397 O8 0.04228 0.08759 0.07027 -0.00101 0.01996 0.02296 C9 0.02920 0.07349 0.03662 -0.00101 -0.01098 0.02496 C10 0.03624 0.06946 0.07918 -0.00403 0.01996 0.02595 C12 0.06745 0.04732 0.04058 -0.00000 -0.00499 0.01298 C13 0.06141 0.04732 0.04949 -0.00604 -0.00100 0.02496 C15 0.06544 0.03524 0.05741 0.00705 0.02895 0.00799 C16 0.04027 0.05940 0.04355 -0.00906 0.00599 -0.00599 C18 0.01208 0.04933 0.14649 -0.00604 -0.02496 -0.00100 C19 0.04732 0.03926 0.04949 0.00201 0.00599 0.00499 C21 0.05940 0.04631 0.04553 0.01107 0.01797 -0.00699 C22 0.05940 0.04631 0.04256 -0.01107 -0.00399 0.00699 C24 0.05839 0.09665 0.06137 -0.00101 0.01797 -0.01996 C25 0.08859 0.04631 0.07720 -0.01510 0.02396 -0.01397 C27 0.09463 0.06946 0.07621 -0.01309 0.04292 -0.00699 C30 0.01007 0.06544 0.05543 0.00101 0.00299 0.01497 C31 0.07852 0.04631 0.02178 -0.00805 -0.01597 -0.00799 C32 0.04329 0.06443 0.05642 -0.00503 0.02296 -0.00100 C33 0.03926 0.05839 0.03662 -0.00805 0.00799 -0.02496 O34 0.06242 0.05436 0.05642 -0.01107 0.00399 0.00799 O35 0.07047 0.04128 0.07918 -0.01913 0.03194 -0.01298 C36 0.08255 0.03624 0.03959 0.01711 0.00699 0.00399 C37 0.01913 0.05537 0.08017 -0.00604 -0.01797 0.03693 C38 0.03826 0.04631 0.04751 -0.00302 -0.00499 0.00699 O40 0.08457 0.05839 0.07423 -0.01208 0.00399 0.00998 O41 0.08859 0.06846 0.06137 -0.01812 0.02396 0.00898 C42 0.06946 0.05738 0.08908 -0.00403 -0.03693 0.01497 C43 0.07047 0.03121 0.08017 0.02013 -0.03693 -0.00299 C44 0.08255 0.05235 0.05345 -0.01309 0.01497 -0.01597 Cu54 0.03805 0.04500 0.05444 -0.00000 0.00000 -0.00529 Cu55 0.02930 0.03483 0.05444 0.00000 0.00000 0.00260 O56 0.16309 0.12181 0.13758 -0.00000 0.00000 -0.03594 O57 0.08960 0.09161 0.07720 -0.00000 0.00000 -0.01797 Cu58 0.04289 0.04289 0.05226 -0.01268 0.00000 0.00000 Cu59 0.04913 0.04913 0.07027 -0.01621 0.00000 0.00000 O60 0.05839 0.05839 0.10393 -0.01913 -0.00000 -0.00000 O61 0.18020 0.18020 0.22765 -0.12081 0.00000 0.00000 Cu62 0.05708 0.05708 0.06820 -0.00372 0.01218 0.01218 Cu63 0.05396 0.05396 0.07156 -0.01047 0.00779 0.00779 O64 0.12081 0.12081 0.15539 -0.00705 0.04093 0.04093 O65 0.16309 0.16309 0.13065 -0.03826 0.04492 0.04492 Cu66 0.05557 0.03433 0.06829 0.00000 -0.00000 -0.00000 Cu67 0.05738 0.03886 0.07126 0.00000 -0.00000 -0.00000 O68 0.13591 0.05940 0.14451 -0.00000 0.00000 -0.00000 O69 0.15101 0.16108 0.15836 -0.00000 0.00000 -0.00000 C70 0.03121 0.03121 0.06631 0.00403 0.00599 -0.00599 C72 0.04228 0.04228 0.03266 -0.01309 0.00000 -0.00000 C73 0.03020 0.03020 0.05147 0.00503 0.00000 -0.00000 C78 0.04933 0.08859 0.08710 0.00000 0.00000 0.00799 C80 0.06544 0.08759 0.04850 -0.00000 0.00000 0.02695 C81 0.00705 0.15101 0.07918 -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 1.851 . S O1 C30 1.266 . A O2 Cu55 1.841 . S O2 C30 1.262 . A O3 Cu58 1.860 . S O3 C31 1.268 . A O4 Cu59 1.837 . S O4 C31 1.265 . A O5 Cu62 1.847 . S O5 C32 1.262 . A O6 Cu63 1.844 . S O6 C32 1.266 . A O7 Cu67 1.839 3_655 S O7 C33 1.265 . A O8 Cu66 1.837 3_655 S O8 C33 1.265 . A C9 C16 1.395 . A C9 C10 1.392 . A C9 C30 1.476 . S C10 C12 1.401 . A C10 H11 1.079 . S C12 C13 1.404 . A C12 C31 1.478 . S C13 C15 1.409 . A C13 H14 1.077 . S C15 C16 1.404 . A C15 C27 1.537 . S C16 H17 1.075 . S C18 C19 1.392 . A C18 C25 1.400 . A C18 C32 1.475 . S C19 C21 1.394 . A C19 H20 1.080 . S C21 C22 1.398 . A C21 C33 1.470 . S C22 C24 1.404 . A C22 H23 1.074 . S C24 C25 1.409 . A C24 C27 1.545 . S C25 H26 1.074 . S C27 C28 1.549 . S C27 C29 1.545 . S C28 H46 1.106 . S C28 H47 1.102 . S C28 H48 1.108 . S C29 H49 1.107 . S C29 H50 1.106 . S C29 H51 1.108 . S O34 Cu54 1.846 1_655 S O34 C36 1.262 . A O35 Cu55 1.843 1_655 S O35 C36 1.265 . A C36 C37 1.476 . S C37 C70 1.395 . A C37 C38 1.396 . A C38 C72 1.408 . A C38 H39 1.073 . S O40 Cu62 1.851 . S O40 C42 1.267 . A O41 Cu63 1.845 . S O41 C42 1.261 . A C42 C43 1.479 . S C43 C44 1.395 . A C43 C78 1.398 3_655 A C44 C80 1.408 3_655 A C44 H45 1.073 . S H52 C74 1.105 . S H53 C75 1.105 . S Cu54 O34 1.846 1_455 S Cu54 O34 1.846 14_655 S Cu54 O1 1.851 14 S Cu54 O56 1.864 . S Cu54 Cu55 2.633 . S Cu55 O35 1.843 1_455 S Cu55 O35 1.843 14_655 S Cu55 O2 1.841 14 S Cu55 O57 1.864 . S Cu58 O3 1.860 7_554 S Cu58 O3 1.860 10_554 S Cu58 O3 1.860 16 S Cu58 O60 1.869 . S Cu58 Cu59 2.635 . S Cu59 O4 1.837 7_554 S Cu59 O4 1.837 10_554 S Cu59 O4 1.837 16 S Cu59 O61 1.869 . S Cu62 O5 1.847 16 S Cu62 O40 1.851 16 S Cu62 O64 1.864 . S Cu62 Cu63 2.632 . S Cu63 O41 1.845 16 S Cu63 O6 1.844 16 S Cu63 O65 1.864 . S Cu66 O8 1.837 4_565 S Cu66 O8 1.837 8_664 S Cu66 O8 1.837 11_564 S Cu66 O8 1.837 15_665 S Cu66 O68 1.869 . S Cu66 Cu67 2.644 . S Cu67 O7 1.839 4_565 S Cu67 O7 1.839 8_664 S Cu67 O7 1.839 11_564 S Cu67 O7 1.839 15_665 S Cu67 O69 1.869 . S C70 C37 1.395 15_665 A C70 H71 1.076 . S C72 C38 1.408 15_665 A C72 C73 1.537 . S C73 C72 1.537 8_665 S C73 C74 1.559 . S C73 C74 1.559 8_665 S C74 H52 1.105 10 S C74 H76 1.100 . S C75 C81 1.559 3_655 S C75 H53 1.105 10 S C75 H77 1.100 . S C78 C43 1.398 4_565 A C78 C43 1.398 15_665 A C78 H79 1.076 . S C80 C44 1.408 4_565 A C80 C44 1.408 15_665 A C80 C81 1.536 . S C81 C80 1.536 5_655 S C81 C75 1.559 4_565 S C81 C75 1.559 8_665 S