#------------------------------------------------------------------------------ #$Date: 2025-08-18 14:30:32 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301775 $ #$URL: svn://www.crystallography.net/cod/cif/1/50/77/1507784.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_1507784 loop_ _publ_author_name 'Salles, L' 'Piquemal, J Y' 'Mahha, Y' 'Gentil, M' 'Herson, P' 'Bregeault, M' _publ_section_title ; Crystal structures of three novel dioxotetraperoxodi(molybdenum) heteropolyanions in [PPh4]2[R2SiO2{Mo2O2(mu-O2)2(O2)2}] (R2 = (CH3)2, (i-C4H9)2 or (CH3)(CH2Cl)) and characterization of their tungsten analogues ; _journal_issue 17 _journal_name_full Polyhedron _journal_page_first 4786 _journal_page_last 4792 _journal_paper_doi 10.1016/j.poly.2007.06.007 _journal_volume 26 _journal_year 2007 _chemical_compound_source ; ? ; _chemical_formula_moiety ' (C8 H18 Mo2 O12 Si)2-, 2(C24 H20 P)+ ' _chemical_formula_sum 'C56 H58 Mo2 O12 P2 Si' _chemical_formula_weight 1204.98 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _cell_angle_alpha 100.81(2) _cell_angle_beta 96.56(2) _cell_angle_gamma 101.36(2) _cell_formula_units_Z 2 _cell_length_a 10.646(3) _cell_length_b 11.086(2) _cell_length_c 24.237(7) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 14.2 _cell_measurement_theta_min 14 _cell_volume 2720.5(13) _computing_cell_refinement ; Cad4 Express, (Enraf-Nonius, 1989) ; _computing_data_collection ; Cad4 Express, (Enraf-Nonius, 1989) ; _computing_data_reduction ; RC93 (Watkin, Prout & Lilley, 1994) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_structure_solution ; SHELXS 86 (Sheldrick, 1986) ; _diffrn_ambient_temperature 295 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type ; Enraf-Nonius CAD4 ; _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 10096 _diffrn_reflns_theta_full 24.973 _diffrn_reflns_theta_max 24.973 _diffrn_reflns_theta_min 1.732 _diffrn_standards_decay_% 11.46 _diffrn_standards_interval_time 3600 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.603 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; Azimutal absorption correction (North et al, 1968) ; _exptl_crystal_colour ' yellow ' _exptl_crystal_density_diffrn 1.471 _exptl_crystal_description ' parallelepiped ' _exptl_crystal_F_000 1236.000 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.18 _refine_diff_density_max 1.09 _refine_diff_density_min -0.43 _refine_ls_extinction_coef 53.4 _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' _refine_ls_goodness_of_fit_ref 1.1389 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 660 _refine_ls_number_reflns 7194 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0331 _refine_ls_shift/su_max 0.000857 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method = Prince modified Chebychev polynomial, (Watkin, 1994) W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 3.78 0.232 2.58 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0421 _refine_ls_wR_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.0399 _reflns_limit_h_max 12 _reflns_limit_h_min -12 _reflns_limit_k_max 12 _reflns_limit_k_min -13 _reflns_limit_l_max 28 _reflns_limit_l_min 0 _reflns_number_gt 7194 _reflns_number_total 9556 _reflns_threshold_expression I>3.00u(I) _cod_data_source_file LS_3cif.cif _cod_data_source_block LS-3 _cod_original_formula_sum ' C56 H58 Mo2 O12 P2 Si ' _cod_database_code 1507784 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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_occupancy _atom_site_adp_type Mo1 Mo 0.13703(2) 0.44743(2) 0.203216(11) 0.0312 1.0000 Uani Mo2 Mo -0.02159(3) 0.33773(2) 0.316163(11) 0.0320 1.0000 Uani Si1 Si 0.22266(9) 0.22896(8) 0.26597(4) 0.0371 1.0000 Uani O1 O 0.2759(3) 0.5339(2) 0.19143(11) 0.0520 1.0000 Uani O2 O 0.0551(3) 0.3502(3) 0.1287(1) 0.0558 1.0000 Uani O3 O 0.0096(3) 0.4675(3) 0.14460(11) 0.0567 1.0000 Uani O4 O 0.0788(2) 0.5727(2) 0.2536(1) 0.0450 1.0000 Uani O5 O 0.1430(2) 0.4984(2) 0.28704(9) 0.0388 1.0000 Uani O6 O 0.1984(2) 0.2980(2) 0.21352(9) 0.0388 1.0000 Uani O7 O 0.1270(2) 0.2596(2) 0.3115(1) 0.0437 1.0000 Uani O8 O -0.0497(2) 0.3130(2) 0.23160(9) 0.0394 1.0000 Uani O9 O -0.1313(2) 0.3900(2) 0.2603(1) 0.0443 1.0000 Uani O10 O -0.0452(3) 0.4790(2) 0.37068(11) 0.0508 1.0000 Uani O11 O 0.0680(3) 0.4315(2) 0.3900(1) 0.0496 1.0000 Uani O12 O -0.1272(2) 0.2164(2) 0.32916(11) 0.0508 1.0000 Uani P1 P 0.53004(8) 0.77244(7) 0.06854(3) 0.0334 1.0000 Uani P2 P 0.20697(8) -0.07768(7) 0.41804(3) 0.0324 1.0000 Uani C1 C 0.3973(4) 0.2865(4) 0.30066(17) 0.0512 1.0000 Uani C2 C 0.4552(4) 0.4276(4) 0.31702(15) 0.0498 1.0000 Uani C3 C 0.6017(4) 0.4570(5) 0.3233(2) 0.0730 1.0000 Uani C4 C 0.4126(4) 0.4873(5) 0.3710(2) 0.0706 1.0000 Uani C5 C 0.1981(4) 0.0545(4) 0.23995(19) 0.0573 1.0000 Uani C6 C 0.0692(6) -0.0242(5) 0.2062(2) 0.0858 1.0000 Uani C7 C 0.0279(6) 0.0045(5) 0.1521(3) 0.0911 1.0000 Uani C8 C 0.0668(9) -0.1653(5) 0.1991(3) 0.1271 1.0000 Uani C11 C 0.6198(3) 0.7921(3) 0.01141(14) 0.0397 1.0000 Uani C12 C 0.5981(4) 0.6938(4) -0.03635(17) 0.0558 1.0000 Uani C13 C 0.6741(5) 0.7022(4) -0.07816(19) 0.0681 1.0000 Uani C14 C 0.7717(5) 0.8077(4) -0.0730(2) 0.0683 1.0000 Uani C15 C 0.7918(4) 0.9064(4) -0.0267(2) 0.0650 1.0000 Uani C16 C 0.7161(4) 0.8993(3) 0.01618(16) 0.0493 1.0000 Uani C21 C 0.5897(3) 0.6609(3) 0.10317(14) 0.0390 1.0000 Uani C22 C 0.5409(4) 0.6322(4) 0.15057(17) 0.0551 1.0000 Uani C23 C 0.5945(5) 0.5537(5) 0.1800(2) 0.0711 1.0000 Uani C24 C 0.6964(5) 0.5075(4) 0.1636(2) 0.0692 1.0000 Uani C25 C 0.7461(4) 0.5362(4) 0.1166(2) 0.0718 1.0000 Uani C26 C 0.6925(4) 0.6125(4) 0.08570(19) 0.0563 1.0000 Uani C31 C 0.3606(3) 0.7255(3) 0.04034(14) 0.0385 1.0000 Uani C32 C 0.3162(4) 0.7658(4) -0.00752(16) 0.0544 1.0000 Uani C33 C 0.1843(4) 0.7395(4) -0.02799(19) 0.0668 1.0000 Uani C34 C 0.0982(4) 0.6748(5) -0.0011(2) 0.0693 1.0000 Uani C35 C 0.1409(4) 0.6334(6) 0.0464(2) 0.0801 1.0000 Uani C36 C 0.2722(4) 0.6572(4) 0.06675(18) 0.0617 1.0000 Uani C41 C 0.5621(3) 0.9191(3) 0.11999(13) 0.0381 1.0000 Uani C42 C 0.6752(4) 0.9508(4) 0.15943(16) 0.0506 1.0000 Uani C43 C 0.7084(4) 1.0678(4) 0.19570(19) 0.0668 1.0000 Uani C44 C 0.6299(5) 1.1505(4) 0.1936(2) 0.0686 1.0000 Uani C45 C 0.5169(6) 1.1185(4) 0.1557(2) 0.0799 1.0000 Uani C46 C 0.4807(4) 1.0020(4) 0.11810(18) 0.0585 1.0000 Uani C51 C 0.3310(3) -0.0805(3) 0.37379(14) 0.0376 1.0000 Uani C52 C 0.3165(4) -0.1828(4) 0.32842(17) 0.0524 1.0000 Uani C53 C 0.4094(4) -0.1856(4) 0.29359(19) 0.0651 1.0000 Uani C54 C 0.5157(4) -0.0875(5) 0.3024(2) 0.0675 1.0000 Uani C55 C 0.5318(4) 0.0140(4) 0.3478(2) 0.0658 1.0000 Uani C56 C 0.4401(3) 0.0178(3) 0.38329(18) 0.0503 1.0000 Uani C61 C 0.2334(3) 0.0769(3) 0.46252(14) 0.0371 1.0000 Uani C62 C 0.2300(3) 0.1816(3) 0.43805(15) 0.0424 1.0000 Uani C63 C 0.2465(4) 0.2991(3) 0.47294(18) 0.0530 1.0000 Uani C64 C 0.2673(5) 0.3126(4) 0.53108(19) 0.0654 1.0000 Uani C65 C 0.2728(5) 0.2104(4) 0.55511(17) 0.0675 1.0000 Uani C66 C 0.2550(4) 0.0924(3) 0.52128(15) 0.0511 1.0000 Uani C71 C 0.0497(3) -0.1218(3) 0.37435(13) 0.0327 1.0000 Uani C72 C -0.0199(3) -0.0341(3) 0.36259(15) 0.0432 1.0000 Uani C73 C -0.1355(4) -0.0744(3) 0.32500(19) 0.0541 1.0000 Uani C74 C -0.1805(3) -0.2005(4) 0.29991(17) 0.0506 1.0000 Uani C75 C -0.1118(3) -0.2877(3) 0.31223(16) 0.0460 1.0000 Uani C76 C 0.0028(3) -0.2492(3) 0.35015(15) 0.0383 1.0000 Uani C81 C 0.2149(3) -0.1889(3) 0.46224(14) 0.0401 1.0000 Uani C82 C 0.3273(4) -0.2306(4) 0.47338(17) 0.0537 1.0000 Uani C83 C 0.3321(6) -0.3110(5) 0.5114(2) 0.0764 1.0000 Uani C84 C 0.2261(6) -0.3483(4) 0.53657(19) 0.0711 1.0000 Uani C85 C 0.1137(5) -0.3083(4) 0.52489(19) 0.0689 1.0000 Uani C86 C 0.1080(4) -0.2281(4) 0.48803(17) 0.0559 1.0000 Uani H11 H 0.4065 0.2541 0.3369 0.088(2) 1.0000 Uiso H12 H 0.4517 0.2477 0.2745 0.088(2) 1.0000 Uiso H21 H 0.4209 0.4643 0.2849 0.088(2) 1.0000 Uiso H31 H 0.6372 0.5506 0.3337 0.088(2) 1.0000 Uiso H32 H 0.6382 0.4186 0.3542 0.088(2) 1.0000 Uiso H33 H 0.6302 0.4217 0.2868 0.088(2) 1.0000 Uiso H41 H 0.4514 0.5807 0.3813 0.088(2) 1.0000 Uiso H42 H 0.4443 0.4495 0.4034 0.088(2) 1.0000 Uiso H43 H 0.3163 0.4730 0.3666 0.088(2) 1.0000 Uiso H51 H 0.2178 0.0179 0.2741 0.088(2) 1.0000 Uiso H52 H 0.2664 0.0411 0.2146 0.088(2) 1.0000 Uiso H61 H -0.0001 -0.0001 0.2292 0.088(2) 1.0000 Uiso H71 H -0.0571 -0.0528 0.1338 0.088(2) 1.0000 Uiso H72 H 0.0194 0.0940 0.1580 0.088(2) 1.0000 Uiso H73 H 0.0945 -0.0076 0.1265 0.088(2) 1.0000 Uiso H81 H -0.0152 -0.2207 0.1773 0.088(2) 1.0000 Uiso H82 H 0.0845 -0.1889 0.2372 0.088(2) 1.0000 Uiso H83 H 0.1412 -0.1860 0.1775 0.088(2) 1.0000 Uiso H121 H 0.5265 0.6167 -0.0402 0.088(2) 1.0000 Uiso H131 H 0.6578 0.6311 -0.1124 0.088(2) 1.0000 Uiso H141 H 0.8286 0.8125 -0.1038 0.088(2) 1.0000 Uiso H151 H 0.8641 0.9841 -0.0229 0.088(2) 1.0000 Uiso H161 H 0.7304 0.9722 0.0504 0.088(2) 1.0000 Uiso H221 H 0.4652 0.6674 0.1630 0.088(2) 1.0000 Uiso H231 H 0.5571 0.5315 0.2147 0.088(2) 1.0000 Uiso H241 H 0.7374 0.4527 0.1857 0.088(2) 1.0000 Uiso H251 H 0.8221 0.5014 0.1048 0.088(2) 1.0000 Uiso H261 H 0.7274 0.6321 0.0502 0.088(2) 1.0000 Uiso H321 H 0.3814 0.8146 -0.0274 0.088(2) 1.0000 Uiso H331 H 0.1526 0.7689 -0.0631 0.088(2) 1.0000 Uiso H341 H 0.0023 0.6570 -0.0159 0.088(2) 1.0000 Uiso H351 H 0.0755 0.5855 0.0669 0.088(2) 1.0000 Uiso H361 H 0.3042 0.6239 0.1006 0.088(2) 1.0000 Uiso H421 H 0.7314 0.8877 0.1615 0.088(2) 1.0000 Uiso H431 H 0.7916 1.0921 0.2244 0.088(2) 1.0000 Uiso H441 H 0.6554 1.2354 0.2205 0.088(2) 1.0000 Uiso H451 H 0.4588 1.1818 0.1548 0.088(2) 1.0000 Uiso H461 H 0.3979 0.9772 0.0895 0.088(2) 1.0000 Uiso H521 H 0.2385 -0.2549 0.3213 0.088(2) 1.0000 Uiso H531 H 0.3998 -0.2612 0.2618 0.088(2) 1.0000 Uiso H541 H 0.5818 -0.0893 0.2756 0.088(2) 1.0000 Uiso H551 H 0.6107 0.0852 0.3550 0.088(2) 1.0000 Uiso H561 H 0.4522 0.0916 0.4164 0.088(2) 1.0000 Uiso H621 H 0.2162 0.1704 0.3952 0.088(2) 1.0000 Uiso H631 H 0.2408 0.3750 0.4558 0.088(2) 1.0000 Uiso H641 H 0.2812 0.3988 0.5566 0.088(2) 1.0000 Uiso H651 H 0.2881 0.2220 0.5979 0.088(2) 1.0000 Uiso H661 H 0.2577 0.0173 0.5388 0.088(2) 1.0000 Uiso H721 H 0.0132 0.0579 0.3817 0.088(2) 1.0000 Uiso H731 H -0.1877 -0.0112 0.3160 0.088(2) 1.0000 Uiso H741 H -0.2642 -0.2291 0.2719 0.088(2) 1.0000 Uiso H751 H -0.1449 -0.3797 0.2938 0.088(2) 1.0000 Uiso H761 H 0.0518 -0.3129 0.3605 0.088(2) 1.0000 Uiso H821 H 0.4042 -0.2037 0.4542 0.088(2) 1.0000 Uiso H831 H 0.4136 -0.3414 0.5207 0.088(2) 1.0000 Uiso H841 H 0.2306 -0.4069 0.5638 0.088(2) 1.0000 Uiso H851 H 0.0346 -0.3391 0.5426 0.088(2) 1.0000 Uiso H861 H 0.0270 -0.1971 0.4798 0.088(2) 1.0000 Uiso 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 Mo1 0.03390(15) 0.03525(15) 0.02674(14) 0.0087(1) 0.0044(1) 0.01123(11) Mo2 0.03674(15) 0.02640(14) 0.03390(15) 0.0083(1) 0.00772(11) 0.0064(1) Si1 0.0418(5) 0.0335(4) 0.0392(5) 0.0098(4) 0.0042(4) 0.0153(4) O1 0.0537(15) 0.0569(15) 0.0499(15) 0.0195(12) 0.0173(12) 0.0099(12) O2 0.0573(16) 0.0750(18) 0.0333(13) -0.0005(12) -0.0043(11) 0.0282(14) O3 0.0593(16) 0.0792(19) 0.0428(14) 0.0198(13) 0.0023(12) 0.0391(14) O4 0.0622(15) 0.0326(12) 0.0471(14) 0.013(1) 0.0181(12) 0.0173(11) O5 0.0448(12) 0.0355(11) 0.0325(11) 0.0044(9) 0.004(1) 0.0043(9) O6 0.0449(12) 0.0406(12) 0.0352(12) 0.009(1) 0.008(1) 0.018(1) O7 0.0460(13) 0.0534(14) 0.0421(13) 0.0226(11) 0.0106(11) 0.0217(11) O8 0.0385(12) 0.0371(12) 0.0385(12) 0.0017(9) 0.001(1) 0.0079(9) O9 0.0383(12) 0.0527(14) 0.0477(14) 0.0126(11) 0.010(1) 0.020(1) O10 0.0742(18) 0.0353(12) 0.0472(14) 0.0076(11) 0.0205(13) 0.0173(12) O11 0.0612(15) 0.0524(14) 0.0325(12) 0.0083(11) 0.0056(11) 0.0082(12) O12 0.0571(15) 0.0321(12) 0.0648(16) 0.0155(11) 0.0200(13) 0.0031(11) P1 0.0351(4) 0.0331(4) 0.0310(4) 0.0063(3) 0.0033(3) 0.0068(3) P2 0.0376(4) 0.0291(4) 0.0306(4) 0.0077(3) 0.0042(3) 0.0072(3) C1 0.047(2) 0.060(2) 0.054(2) 0.0170(18) 0.0042(17) 0.0256(18) C2 0.0438(19) 0.064(2) 0.0389(19) 0.0134(17) -0.0026(15) 0.0094(17) C3 0.047(2) 0.104(4) 0.060(3) 0.012(3) 0.005(2) 0.004(2) C4 0.053(2) 0.085(3) 0.062(3) -0.007(2) 0.006(2) 0.010(2) C5 0.061(2) 0.042(2) 0.072(3) 0.0136(18) 0.004(2) 0.0193(18) C6 0.118(4) 0.055(3) 0.076(3) 0.013(2) -0.003(3) 0.013(3) C7 0.083(4) 0.079(3) 0.098(4) 0.019(3) -0.011(3) 0.000(3) C8 0.189(8) 0.056(3) 0.107(5) 0.011(3) -0.017(5) -0.010(4) C11 0.0478(19) 0.0394(17) 0.0343(16) 0.0089(14) 0.0097(14) 0.0121(14) C12 0.070(3) 0.049(2) 0.046(2) 0.0043(17) 0.0159(19) 0.0081(18) C13 0.093(3) 0.057(2) 0.055(2) 0.000(2) 0.030(2) 0.019(2) C14 0.089(3) 0.065(3) 0.067(3) 0.023(2) 0.043(3) 0.030(2) C15 0.069(3) 0.062(3) 0.070(3) 0.023(2) 0.030(2) 0.009(2) C16 0.055(2) 0.0445(19) 0.050(2) 0.0128(16) 0.0146(17) 0.0089(16) C21 0.0364(17) 0.0339(16) 0.0442(18) 0.0078(14) 0.0002(14) 0.0062(13) C22 0.050(2) 0.073(3) 0.051(2) 0.032(2) 0.0073(17) 0.0152(19) C23 0.072(3) 0.080(3) 0.065(3) 0.043(2) -0.004(2) 0.010(2) C24 0.072(3) 0.053(2) 0.079(3) 0.021(2) -0.021(2) 0.017(2) C25 0.058(3) 0.066(3) 0.095(4) 0.017(3) -0.005(2) 0.032(2) C26 0.046(2) 0.060(2) 0.068(3) 0.017(2) 0.0085(19) 0.0215(18) C31 0.0388(17) 0.0351(16) 0.0365(17) 0.0026(13) -0.0038(14) 0.0068(13) C32 0.057(2) 0.055(2) 0.047(2) 0.0163(17) -0.0075(18) 0.0041(18) C33 0.066(3) 0.062(3) 0.061(3) 0.014(2) -0.022(2) 0.005(2) C34 0.044(2) 0.076(3) 0.073(3) 0.005(2) -0.011(2) 0.001(2) C35 0.046(2) 0.110(4) 0.075(3) 0.032(3) 0.000(2) -0.009(2) C36 0.050(2) 0.078(3) 0.051(2) 0.025(2) -0.0024(18) -0.004(2) C41 0.0399(17) 0.0369(16) 0.0334(16) 0.0028(13) 0.0062(14) 0.0028(13) C42 0.044(2) 0.050(2) 0.050(2) 0.0013(17) -0.0015(16) 0.0063(16) C43 0.061(3) 0.057(2) 0.062(3) -0.009(2) -0.005(2) -0.005(2) C44 0.082(3) 0.046(2) 0.062(3) -0.0098(19) 0.008(2) -0.001(2) C45 0.097(4) 0.051(2) 0.087(3) -0.005(2) 0.002(3) 0.031(2) C46 0.061(2) 0.051(2) 0.060(2) -0.0006(18) -0.0054(19) 0.0213(18) C51 0.0384(17) 0.0401(17) 0.0370(17) 0.0128(14) 0.0063(14) 0.0110(13) C52 0.0427(19) 0.055(2) 0.052(2) -0.0030(17) 0.0116(17) 0.0052(16) C53 0.054(2) 0.075(3) 0.061(3) -0.004(2) 0.018(2) 0.015(2) C54 0.058(3) 0.085(3) 0.074(3) 0.024(2) 0.034(2) 0.029(2) C55 0.045(2) 0.060(3) 0.098(4) 0.028(2) 0.025(2) 0.0081(19) C56 0.0407(19) 0.0419(19) 0.066(2) 0.0092(17) 0.0105(17) 0.0057(15) C61 0.0375(16) 0.0355(16) 0.0363(17) 0.0060(13) 0.0033(13) 0.0064(13) C62 0.0468(19) 0.0363(17) 0.0413(18) 0.0105(14) 0.0028(15) 0.0033(14) C63 0.058(2) 0.0350(18) 0.061(2) 0.0084(16) -0.0004(18) 0.0061(16) C64 0.090(3) 0.039(2) 0.057(3) -0.0068(18) 0.003(2) 0.010(2) C65 0.106(4) 0.052(2) 0.037(2) -0.0020(17) 0.000(2) 0.015(2) C66 0.070(2) 0.045(2) 0.0376(19) 0.0092(15) 0.0044(17) 0.0129(18) C71 0.0354(16) 0.0320(15) 0.0328(16) 0.0087(12) 0.0083(13) 0.0089(12) C72 0.0470(19) 0.0300(16) 0.051(2) 0.0079(14) 0.0025(16) 0.0097(14) C73 0.047(2) 0.0406(19) 0.074(3) 0.0145(18) -0.0035(19) 0.0128(16) C74 0.0390(18) 0.049(2) 0.058(2) 0.0068(17) -0.0033(16) 0.0059(15) C75 0.0413(18) 0.0329(17) 0.057(2) -0.0025(15) 0.0072(16) 0.0051(14) C76 0.0371(17) 0.0298(15) 0.0489(19) 0.0075(14) 0.0082(14) 0.0098(13) C81 0.0494(19) 0.0332(16) 0.0382(17) 0.0118(13) 0.0024(15) 0.0090(14) C82 0.062(2) 0.052(2) 0.051(2) 0.0157(17) 0.0026(18) 0.0222(18) C83 0.101(4) 0.071(3) 0.070(3) 0.028(2) -0.005(3) 0.045(3) C84 0.112(4) 0.060(3) 0.052(2) 0.030(2) 0.013(3) 0.027(3) C85 0.088(3) 0.069(3) 0.061(3) 0.037(2) 0.021(2) 0.016(2) C86 0.065(2) 0.059(2) 0.052(2) 0.0283(19) 0.0160(19) 0.0154(19) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'Mo ' -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584 4.3875 International_Tables_Vol_IV_Table_2.2B 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'Si ' 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937 1.1407 International_Tables_Vol_IV_Table_2.2B 'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 Mo1 O2 103.98(13) yes O1 Mo1 O3 103.08(13) yes O2 Mo1 O3 45.04(11) yes O1 Mo1 O4 100.59(12) yes O2 Mo1 O4 129.30(11) yes O3 Mo1 O4 86.55(11) yes O1 Mo1 O5 103.77(11) yes O2 Mo1 O5 152.25(11) yes O3 Mo1 O5 126.9(1) yes O4 Mo1 O5 43.96(9) yes O1 Mo1 O6 98.58(11) yes O2 Mo1 O6 85.9(1) yes O3 Mo1 O6 129.68(11) yes O4 Mo1 O6 132.97(9) yes O5 Mo1 O6 89.81(9) yes O1 Mo1 O8 172.1(1) yes O2 Mo1 O8 81.5(1) yes O3 Mo1 O8 84.8(1) yes O4 Mo1 O8 79.70(9) yes O5 Mo1 O8 70.91(8) yes O6 Mo1 O8 75.95(8) yes O5 Mo2 O7 76.66(9) yes O5 Mo2 O8 70.50(8) yes O7 Mo2 O8 89.18(9) yes O5 Mo2 O9 79.80(9) yes O7 Mo2 O9 132.67(9) yes O8 Mo2 O9 44.07(9) yes O5 Mo2 O10 84.72(9) yes O7 Mo2 O10 130.18(11) yes O8 Mo2 O10 127.2(1) yes O9 Mo2 O10 87.03(11) yes O5 Mo2 O11 80.16(9) yes O7 Mo2 O11 86.22(11) yes O8 Mo2 O11 150.6(1) yes O9 Mo2 O11 129.10(11) yes O10 Mo2 O11 44.85(11) yes O5 Mo2 O12 172.6(1) yes O7 Mo2 O12 98.25(11) yes O8 Mo2 O12 104.41(11) yes O9 Mo2 O12 100.35(12) yes O10 Mo2 O12 102.65(11) yes O11 Mo2 O12 105.02(12) yes O6 Si1 O7 110.05(12) yes O6 Si1 C1 108.73(15) yes O7 Si1 C1 110.48(15) yes O6 Si1 C5 111.13(16) yes O7 Si1 C5 110.40(17) yes C1 Si1 C5 105.96(18) yes Mo1 O2 O3 67.29(14) yes Mo1 O3 O2 67.67(13) yes Mo1 O4 O5 70.79(12) yes Mo1 O5 Mo2 107.97(9) yes Mo1 O5 O4 65.25(12) yes Mo2 O5 O4 110.51(15) yes Mo1 O6 Si1 135.87(13) yes Mo2 O7 Si1 137.63(13) yes Mo1 O8 Mo2 108.58(9) yes Mo1 O8 O9 111.16(15) yes Mo2 O8 O9 65.69(12) yes Mo2 O9 O8 70.24(12) yes Mo2 O10 O11 67.57(13) yes Mo2 O11 O10 67.57(13) yes C11 P1 C21 107.48(16) yes C11 P1 C31 108.79(16) yes C21 P1 C31 113.97(15) yes C11 P1 C41 109.52(15) yes C21 P1 C41 107.28(15) yes C31 P1 C41 109.72(15) yes C51 P2 C61 109.20(15) yes C51 P2 C71 109.76(15) yes C61 P2 C71 111.39(14) yes C51 P2 C81 109.49(15) yes C61 P2 C81 108.81(15) yes C71 P2 C81 108.17(15) yes Si1 C1 C2 119.0(2) yes Si1 C1 H11 107.256 no C2 C1 H11 106.507 no Si1 C1 H12 107.788 no C2 C1 H12 107.490 no H11 C1 H12 108.430 no C1 C2 C3 112.0(3) yes C1 C2 C4 111.2(3) yes C3 C2 C4 110.2(3) yes C1 C2 H21 106.440 no C3 C2 H21 108.146 no C4 C2 H21 108.761 no C2 C3 H31 110.311 no C2 C3 H32 109.714 no H31 C3 H32 108.680 no C2 C3 H33 110.443 no H31 C3 H33 108.907 no H32 C3 H33 108.745 no C2 C4 H41 110.346 no C2 C4 H42 109.546 no H41 C4 H42 107.879 no C2 C4 H43 111.030 no H41 C4 H43 109.198 no H42 C4 H43 108.771 no Si1 C5 C6 121.1(3) yes Si1 C5 H51 107.219 no C6 C5 H51 107.543 no Si1 C5 H52 106.675 no C6 C5 H52 106.194 no H51 C5 H52 107.489 no C5 C6 C7 116.9(5) yes C5 C6 C8 110.5(5) yes C7 C6 C8 110.6(5) yes C5 C6 H61 105.588 no C7 C6 H61 101.821 no C8 C6 H61 110.989 no C6 C7 H71 109.841 no C6 C7 H72 109.661 no H71 C7 H72 109.724 no C6 C7 H73 109.287 no H71 C7 H73 109.208 no H72 C7 H73 109.103 no C6 C8 H81 113.651 no C6 C8 H82 111.589 no H81 C8 H82 109.221 no C6 C8 H83 109.237 no H81 C8 H83 107.215 no H82 C8 H83 105.519 no P1 C11 C12 119.0(3) yes P1 C11 C16 120.6(3) yes C12 C11 C16 120.2(3) yes C11 C12 C13 119.9(4) yes C11 C12 H121 120.068 no C13 C12 H121 119.997 no C12 C13 C14 120.0(4) yes C12 C13 H131 119.480 no C14 C13 H131 120.493 no C13 C14 C15 120.4(4) yes C13 C14 H141 119.539 no C15 C14 H141 120.067 no C14 C15 C16 120.4(4) yes C14 C15 H151 120.282 no C16 C15 H151 119.340 no C11 C16 C15 119.1(4) yes C11 C16 H161 120.313 no C15 C16 H161 120.612 no P1 C21 C22 119.7(3) yes P1 C21 C26 120.2(3) yes C22 C21 C26 119.8(3) yes C21 C22 C23 119.6(4) yes C21 C22 H221 119.484 no C23 C22 H221 120.888 no C22 C23 C24 120.8(4) yes C22 C23 H231 119.398 no C24 C23 H231 119.785 no C23 C24 C25 120.0(4) yes C23 C24 H241 120.986 no C25 C24 H241 119.056 no C24 C25 C26 120.3(4) yes C24 C25 H251 119.187 no C26 C25 H251 120.482 no C21 C26 C25 119.4(4) yes C21 C26 H261 119.870 no C25 C26 H261 120.676 no P1 C31 C32 118.7(3) yes P1 C31 C36 122.1(3) yes C32 C31 C36 119.1(3) yes C31 C32 C33 120.3(4) yes C31 C32 H321 119.147 no C33 C32 H321 120.523 no C32 C33 C34 120.1(4) yes C32 C33 H331 119.883 no C34 C33 H331 120.015 no C33 C34 C35 120.3(4) yes C33 C34 H341 119.678 no C35 C34 H341 120.013 no C34 C35 C36 120.2(4) yes C34 C35 H351 120.097 no C36 C35 H351 119.739 no C31 C36 C35 119.9(4) yes C31 C36 H361 119.607 no C35 C36 H361 120.441 no P1 C41 C42 118.2(3) yes P1 C41 C46 120.9(3) yes C42 C41 C46 120.7(3) yes C41 C42 C43 119.4(4) yes C41 C42 H421 119.772 no C43 C42 H421 120.821 no C42 C43 C44 120.2(4) yes C42 C43 H431 119.887 no C44 C43 H431 119.871 no C43 C44 C45 120.6(4) yes C43 C44 H441 119.235 no C45 C44 H441 120.203 no C44 C45 C46 120.9(4) yes C44 C45 H451 119.531 no C46 C45 H451 119.569 no C41 C46 C45 118.1(4) yes C41 C46 H461 119.911 no C45 C46 H461 121.935 no P2 C51 C52 119.1(3) yes P2 C51 C56 121.5(3) yes C52 C51 C56 119.4(3) yes C51 C52 C53 119.9(4) yes C51 C52 H521 120.156 no C53 C52 H521 119.924 no C52 C53 C54 120.5(4) yes C52 C53 H531 119.425 no C54 C53 H531 120.027 no C53 C54 C55 120.0(4) yes C53 C54 H541 119.750 no C55 C54 H541 120.241 no C54 C55 C56 120.1(4) yes C54 C55 H551 120.234 no C56 C55 H551 119.659 no C51 C56 C55 120.0(4) yes C51 C56 H561 119.989 no C55 C56 H561 119.996 no P2 C61 C62 120.2(2) yes P2 C61 C66 119.8(3) yes C62 C61 C66 120.0(3) yes C61 C62 C63 119.3(3) yes C61 C62 H621 119.917 no C63 C62 H621 120.740 no C62 C63 C64 119.8(3) yes C62 C63 H631 120.170 no C64 C63 H631 119.996 no C63 C64 C65 120.9(4) yes C63 C64 H641 119.887 no C65 C64 H641 119.204 no C64 C65 C66 120.3(4) yes C64 C65 H651 119.818 no C66 C65 H651 119.878 no C61 C66 C65 119.6(3) yes C61 C66 H661 119.988 no C65 C66 H661 120.372 no P2 C71 C72 122.5(2) yes P2 C71 C76 116.8(2) yes C72 C71 C76 120.6(3) yes C71 C72 C73 119.1(3) yes C71 C72 H721 120.033 no C73 C72 H721 120.872 no C72 C73 C74 120.2(3) yes C72 C73 H731 120.036 no C74 C73 H731 119.714 no C73 C74 C75 120.5(3) yes C73 C74 H741 119.795 no C75 C74 H741 119.712 no C74 C75 C76 120.0(3) yes C74 C75 H751 120.274 no C76 C75 H751 119.763 no C71 C76 C75 119.5(3) yes C71 C76 H761 120.145 no C75 C76 H761 120.335 no P2 C81 C82 120.9(3) yes P2 C81 C86 118.9(3) yes C82 C81 C86 120.1(3) yes C81 C82 C83 118.9(4) yes C81 C82 H821 120.280 no C83 C82 H821 120.853 no C82 C83 C84 120.2(4) yes C82 C83 H831 120.223 no C84 C83 H831 119.572 no C83 C84 C85 121.0(4) yes C83 C84 H841 119.434 no C85 C84 H841 119.569 no C84 C85 C86 119.5(4) yes C84 C85 H851 120.346 no C86 C85 H851 120.163 no C81 C86 C85 120.3(4) yes C81 C86 H861 119.567 no C85 C86 H861 120.096 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Mo1 O1 1.681(2) yes Mo1 O2 1.930(2) yes Mo1 O3 1.925(2) yes Mo1 O4 1.918(2) yes Mo1 O5 1.994(2) yes Mo1 O6 1.944(2) yes Mo1 O8 2.485(2) yes Mo2 O5 2.503(2) yes Mo2 O7 1.951(2) yes Mo2 O8 1.996(2) yes Mo2 O9 1.932(2) yes Mo2 O10 1.928(2) yes Mo2 O11 1.928(2) yes Mo2 O12 1.678(2) yes Si1 O6 1.624(2) yes Si1 O7 1.620(2) yes Si1 C1 1.883(4) yes Si1 C5 1.874(4) yes O2 O3 1.477(4) yes O4 O5 1.466(3) yes O8 O9 1.475(3) yes O10 O11 1.471(4) yes P1 C11 1.792(3) yes P1 C21 1.793(3) yes P1 C31 1.791(3) yes P1 C41 1.800(3) yes P2 C51 1.795(3) yes P2 C61 1.797(3) yes P2 C71 1.801(3) yes P2 C81 1.786(3) yes C1 C2 1.521(6) yes C1 H11 1.011 no C1 H12 1.002 no C2 C3 1.513(6) yes C2 C4 1.511(6) yes C2 H21 1.009 no C3 H31 1.004 no C3 H32 1.006 no C3 H33 1.003 no C4 H41 1.007 no C4 H42 1.013 no C4 H43 0.996 no C5 C6 1.522(7) yes C5 H51 1.006 no C5 H52 1.019 no C6 C7 1.448(8) yes C6 C8 1.535(8) yes C6 H61 1.022 no C7 H71 0.998 no C7 H72 0.999 no C7 H73 1.006 no C8 H81 0.990 no C8 H82 1.013 no C8 H83 1.038 no C11 C12 1.396(5) yes C11 C16 1.385(5) yes C12 C13 1.373(6) yes C12 H121 1.009 no C13 C14 1.378(7) yes C13 H131 1.004 no C14 C15 1.377(6) yes C14 H141 1.015 no C15 C16 1.389(5) yes C15 H151 1.018 no C16 H161 1.018 no C21 C22 1.378(5) yes C21 C26 1.385(5) yes C22 C23 1.388(6) yes C22 H221 1.014 no C23 C24 1.357(7) yes C23 H231 1.021 no C24 C25 1.373(7) yes C24 H241 1.010 no C25 C26 1.390(6) yes C25 H251 1.009 no C26 H261 1.018 no C31 C32 1.386(5) yes C31 C36 1.381(5) yes C32 C33 1.388(6) yes C32 H321 1.016 no C33 C34 1.354(7) yes C33 H331 1.014 no C34 C35 1.380(7) yes C34 H341 1.010 no C35 C36 1.384(6) yes C35 H351 1.023 no C36 H361 1.013 no C41 C42 1.390(5) yes C41 C46 1.384(5) yes C42 C43 1.378(5) yes C42 H421 1.012 no C43 C44 1.361(7) yes C43 H431 1.018 no C44 C45 1.368(7) yes C44 H441 1.007 no C45 C46 1.390(6) yes C45 H451 1.024 no C46 H461 1.014 no C51 C52 1.394(5) yes C51 C56 1.392(5) yes C52 C53 1.373(5) yes C52 H521 1.007 no C53 C54 1.372(7) yes C53 H531 1.006 no C54 C55 1.386(7) yes C54 H541 1.013 no C55 C56 1.374(6) yes C55 H551 1.006 no C56 H561 1.009 no C61 C62 1.403(5) yes C61 C66 1.389(5) yes C62 C63 1.381(5) yes C62 H621 1.012 no C63 C64 1.376(6) yes C63 H631 1.014 no C64 C65 1.376(6) yes C64 H641 1.011 no C65 C66 1.372(5) yes C65 H651 1.011 no C66 H661 1.008 no C71 C72 1.385(4) yes C71 C76 1.390(4) yes C72 C73 1.385(5) yes C72 H721 1.011 no C73 C74 1.380(5) yes C73 H731 1.015 no C74 C75 1.377(5) yes C74 H741 1.012 no C75 C76 1.381(5) yes C75 H751 1.008 no C76 H761 1.008 no C81 C82 1.382(5) yes C81 C86 1.394(5) yes C82 C83 1.401(6) yes C82 H821 1.009 no C83 C84 1.372(7) yes C83 H831 1.008 no C84 C85 1.373(7) yes C84 H841 1.014 no C85 C86 1.379(5) yes C85 H851 1.018 no C86 H861 1.003 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139040263