#------------------------------------------------------------------------------ #$Date: 2017-08-16 00:14:33 +0100 (Wed, 16 Aug 2017) $ #$Revision: 199775 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000115.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2000115 loop_ _publ_author_name 'Leclaire, A.' 'Guesdon, A.' 'Berrah, F.' 'Borel, M. M.' 'Raveau, B.' _publ_section_title ; Four New Mo(V) Phosphate Structures Built up of Isotypic Mo~12~MP~8~X~62~ Clusters ; _journal_issue 1 _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 291 _journal_page_last 301 _journal_paper_doi 10.1006/jssc.1999.8268 _journal_volume 145 _journal_year 1999 _chemical_formula_sum 'C24 H98.6 Cd3 Mo12 N6 O73.3 P8' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.593(6) _cell_angle_beta 82.067(7) _cell_angle_gamma 87.372(8) _cell_formula_units_Z 1 _cell_length_a 11.820(1) _cell_length_b 13.248(1) _cell_length_c 14.794(1) _cell_volume 2136.126 _diffrn_ambient_temperature ? _refine_ls_R_factor_gt 0.036 _refine_ls_wR_factor_gt 0.036 _cod_database_code 2000115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mo1 Mo 0.38380(5) 0.74178(5) 0.28824(5) Mo2 Mo 0.24937(5) 0.70154(5) 0.45133(5) Mo3 Mo 0.35517(5) 0.63266(5) 0.67988(5) Mo4 Mo 0.57669(5) 0.63158(5) 0.68023(5) Mo5 Mo 0.76291(5) 0.67865(5) 0.46060(5) Mo6 Mo 0.68525(5) 0.72605(5) 0.29352(5) Cd1 Cd 0.50000 0.50000 0.50000 Cd2 Cd 0.42484(5) 0.92246(4) 0.62264(4) P1 P 0.5042(2) 0.8012(1) 0.4645(1) P2 P 0.8069(2) 0.7905(2) 0.6218(2) P3 P 0.1820(2) 0.8390(2) 0.5973(2) P4 P 0.5644(2) 0.9113(2) 0.1196(2) O1 O 0.3026(5) 0.7018(4) 0.2236(4) O2 O 0.3730(4) 0.6162(4) 0.4126(4) O3 O 0.2865(4) 0.8342(4) 0.3418(4) O4 O 0.5418(4) 0.6735(4) 0.2525(4) O5 O 0.4484(4) 0.8822(4) 0.1823(4) O6 O 0.5223(4) 0.7962(4) 0.3624(3) O7 O 0.1336(4) 0.6499(4) 0.4297(4) O8 O 0.1558(4) 0.7987(4) 0.5179(4) O9 O 0.2484(4) 0.5846(4) 0.6001(4) O10 O 0.3891(4) 0.7446(4) 0.5187(4) O11 O 0.3124(4) 0.5447(4) 0.7930(4) O12 O 0.2320(4) 0.7470(4) 0.6773(4) O13 O 0.4767(4) 0.5494(4) 0.6347(4) O14 O 0.4588(4) 0.7367(4) 0.6910(4) O15 O 0.5871(5) 0.5482(4) 0.7946(4) O16 O 0.6902(4) 0.7472(4) 0.6765(4) O17 O 0.7151(4) 0.5715(4) 0.6086(4) O18 O 0.6000(4) 0.7341(4) 0.5215(4) O19 O 0.8841(4) 0.6131(4) 0.4438(4) O20 O 0.8295(4) 0.7734(4) 0.5237(4) O21 O 0.6537(4) 0.6018(4) 0.4184(4) O22 O 0.7634(4) 0.8123(4) 0.3478(4) O23 O 0.7876(4) 0.6748(4) 0.2334(4) O24 O 0.6605(4) 0.8683(4) 0.1823(4) O25 O 0.2573(4) 0.9393(4) 0.5578(4) O26 O 0.5035(4) 0.9131(4) 0.4687(4) O27 O 0.5667(5) 0.9227(5) 0.7170(5) O28 O 0.3082(5) 0.9614(4) 0.7430(4) O29 O 0.9003(4) 0.7421(4) 0.6845(4) O30 O 0.8080(5) 0.9161(4) 0.5979(4) O31 O 0.0648(4) 0.8724(4) 0.6424(4) O32 O 0.5744(5) 0.8778(4) 0.0323(4) O33 O 0.5779(5) 1.0388(4) 0.0873(4) O34 O 0.1617(9) 0.2647(8) 0.1126(7) O35 O 0.269(1) 0.049(1) 0.152(1) N1 N 0.0043(6) 0.9172(6) 0.3704(6) N2 N 0.0020(6) 0.4428(6) 0.3574(5) N3 N 0.644(1) 0.6780(7) 0.0292(7) C1 C 0.021(2) 0.955(2) 0.262(1) C2 C 0.030(2) 0.864(2) 0.226(1) C3 C 0.070(2) 0.916(2) 0.114(1) C4 C -0.019(2) 0.988(2) 0.057(1) C5 C 0.0465(8) 0.5370(8) 0.2649(8) C6 C 0.0066(9) 0.5202(8) 0.1777(7) C7 C 0.053(1) 0.612(1) 0.0797(9) C8 C 0.185(1) 0.599(1) 0.052(1) C9 C 0.238(1) 0.697(1) -0.040(1) C10 C 0.363(1) 0.676(1) -0.068(1) C11 C 0.440(1) 0.6774(9) 0.0043(9) C12 C 0.562(1) 0.672(1) -0.0385(9) C4A* C 0.019(2) 1.012(2) -0.057(1) C3A* C -0.070(2) 1.084(2) -0.114(1) C2A* C -0.030(2) 1.136(2) -0.226(1) C1A* C -0.021(2) 1.045(2) -0.262(1) N1A* N -0.0043(6) 1.0828(6) -0.3704(6) O2A* O 0.6270(4) 0.3838(4) 0.5874(4) O13A* O 0.5233(4) 0.4506(4) 0.3653(4) O21A* O 0.3463(4) 0.3982(4) 0.5816(4) Mo1A* Mo 0.61620(5) 0.25822(5) 0.71176(5) Mo2A* Mo 0.75063(5) 0.29846(5) 0.54867(5) Mo3A* Mo 0.64483(5) 0.36734(5) 0.32012(5) Mo4A* Mo 0.42331(5) 0.36842(5) 0.31977(5) Mo5A* Mo 0.23709(5) 0.32135(5) 0.53940(5) Mo6A* Mo 0.31475(5) 0.27395(5) 0.70648(5) O1A* O 0.6974(5) 0.2982(4) 0.7764(4) O3A* O 0.7135(4) 0.1658(4) 0.6582(4) O4A* O 0.4582(4) 0.3265(4) 0.7475(4) P4A* P 0.4356(2) 0.0887(2) 0.8804(2) O5A* O 0.5516(4) 0.1178(4) 0.8177(4) O24A* O 0.3395(4) 0.1317(4) 0.8177(4) O32A* O 0.4256(5) 0.1222(4) 0.9677(4) O33A* O 0.4221(5) -0.0388(4) 0.9127(4) P1A* P 0.4958(2) 0.1988(1) 0.5355(1) O6A* O 0.4777(4) 0.2038(4) 0.6376(3) O10A* O 0.6109(4) 0.2554(4) 0.4813(4) O18A* O 0.4000(4) 0.2659(4) 0.4785(4) O26A* O 0.4965(4) 0.0869(4) 0.5313(4) O7A* O 0.8664(4) 0.3501(4) 0.5703(4) P3A* P 0.8180(2) 0.1610(2) 0.4027(2) O8A* O 0.8442(4) 0.2013(4) 0.4821(4) O12A* O 0.7680(4) 0.2530(4) 0.3227(4) O25A* O 0.7427(4) 0.0607(4) 0.4422(4) O31A* O 0.9352(4) 0.1276(4) 0.3576(4) O9A* O 0.7516(4) 0.4154(4) 0.3999(4) O11A* O 0.6876(4) 0.4553(4) 0.2070(4) O14A* O 0.5412(4) 0.2633(4) 0.3090(4) O15A* O 0.4129(5) 0.4518(4) 0.2054(4) P2A* P 0.1931(2) 0.2095(2) 0.3782(2) O16A* O 0.3098(4) 0.2528(4) 0.3235(4) O20A* O 0.1705(4) 0.2266(4) 0.4763(4) O29A* O 0.0997(4) 0.2579(4) 0.3155(4) O30A* O 0.1920(5) 0.0839(4) 0.4021(4) O17A* O 0.2849(4) 0.4285(4) 0.3914(4) O19A* O 0.1159(4) 0.3869(4) 0.5562(4) O22A* O 0.2366(4) 0.1877(4) 0.6522(4) O23A* O 0.2124(4) 0.3252(4) 0.7666(4) Cd2A* Cd 0.57516(5) 0.07754(4) 0.37736(4) O27A* O 0.4333(5) 0.0773(5) 0.2830(5) O28A* O 0.6918(5) 0.0386(4) 0.2570(4) Cd2A** Cd 0.57516(5) 1.07754(4) 0.37736(4) O26A** O 0.4965(4) 1.0869(4) 0.5313(4) Cd2* Cd 0.42484(5) -0.07754(4) 0.62264(4) O26* O 0.5035(4) -0.0869(4) 0.4687(4) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 Cd 1.66 Mo 1.37 N 0.68 O 0.68 P 1.05