#------------------------------------------------------------------------------ #$Date: 2025-08-18 14:30:32 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301775 $ #$URL: svn://www.crystallography.net/cod/cif/1/50/77/1507783.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_1507783 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 '(C2 H6 Mo2 O12 Si)2-, 2(C24 H20 P1)+' _chemical_formula_sum 'C50 H46 Mo2 O12 P2 Si' _chemical_formula_weight 1120.78 _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 76.99(3) _cell_angle_beta 77.80(2) _cell_angle_gamma 61.03(2) _cell_formula_units_Z 2 _cell_length_a 13.395(3) _cell_length_b 13.474(6) _cell_length_c 15.877(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 15.2 _cell_measurement_theta_min 15 _cell_volume 2425.0(14) _computing_cell_refinement ; USER DEFINED 6 ; _computing_data_collection ; DATA COLLECTION ; _computing_data_reduction ; USER DEFINED 5 ; _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 ; USER DEFINED STRUCTURE SOLUTION ; _diffrn_ambient_temperature 295 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type ; Unknown ; _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 0.021 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 8900 _diffrn_reflns_theta_full 24.972 _diffrn_reflns_theta_max 24.972 _diffrn_reflns_theta_min 1.326 _diffrn_standards_decay_% 19.06 _diffrn_standards_interval_time 3600 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.670 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.85 _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 1.535 _exptl_crystal_description ' parallelepiped ' _exptl_crystal_F_000 1140.000 _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.96 _refine_diff_density_min -0.77 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1236 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 605 _refine_ls_number_reflns 5252 _refine_ls_R_factor_all 0.0914 _refine_ls_R_factor_gt 0.0453 _refine_ls_shift/su_max 0.000279 _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 4.56 -0.910 3.40 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0557 _refine_ls_wR_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.0532 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 16 _reflns_limit_k_min -15 _reflns_limit_l_max 18 _reflns_limit_l_min 0 _reflns_number_gt 5252 _reflns_number_total 8499 _reflns_threshold_expression I>3.00u(I) _cod_data_source_file LS_1cif.cif _cod_data_source_block LS-1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P -1 ' _cod_original_formula_sum ' C50 H46 Mo2 O12 P2 Si ' _cod_database_code 1507783 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 0.30384(4) 0.16192(4) 0.26541(3) 0.0373 1.0000 Uani Mo2 Mo 0.18791(4) 0.46769(4) 0.20688(3) 0.0404 1.0000 Uani Si1 Si 0.03018(14) 0.32967(14) 0.26588(11) 0.0433 1.0000 Uani P1 P 0.54058(12) -0.37698(11) 0.31992(8) 0.0312 1.0000 Uani P2 P -0.14658(12) 0.96135(12) 0.17328(9) 0.0337 1.0000 Uani O1 O 0.3079(5) 0.0605(4) 0.3506(3) 0.0694 1.0000 Uani O2 O 0.3509(4) 0.0820(4) 0.1659(3) 0.0553 1.0000 Uani O3 O 0.4469(3) 0.0839(4) 0.1948(3) 0.0560 1.0000 Uani O4 O 0.3753(4) 0.2274(4) 0.3111(3) 0.0582 1.0000 Uani O5 O 0.2496(4) 0.2986(3) 0.3232(3) 0.0496 1.0000 Uani O6 O 0.1471(3) 0.2164(3) 0.2412(3) 0.0490 1.0000 Uani O7 O 0.0532(3) 0.4406(3) 0.2400(3) 0.0520 1.0000 Uani O8 O 0.2702(4) 0.3239(4) 0.1519(3) 0.0478 1.0000 Uani O9 O 0.3424(4) 0.3773(4) 0.1574(3) 0.0602 1.0000 Uani O10 O 0.2515(5) 0.5264(4) 0.2683(4) 0.0769 1.0000 Uani O11 O 0.1325(5) 0.5497(5) 0.3051(4) 0.0790 1.0000 Uani O12 O 0.1416(4) 0.5694(4) 0.1202(3) 0.0700 1.0000 Uani C1 C -0.0826(6) 0.3516(7) 0.2039(5) 0.0656 1.0000 Uani C2 C -0.0149(7) 0.3061(7) 0.3851(5) 0.0713 1.0000 Uani C11 C 0.6336(5) -0.3678(5) 0.3812(3) 0.0359 1.0000 Uani C12 C 0.6062(5) -0.3678(5) 0.4703(3) 0.0434 1.0000 Uani C13 C 0.6844(6) -0.3739(6) 0.5189(4) 0.0507 1.0000 Uani C14 C 0.7894(6) -0.3834(6) 0.4783(4) 0.0550 1.0000 Uani C15 C 0.8169(5) -0.3849(6) 0.3903(4) 0.0534 1.0000 Uani C16 C 0.7389(5) -0.3763(5) 0.3408(4) 0.0402 1.0000 Uani C21 C 0.5617(4) -0.3185(4) 0.2075(3) 0.0331 1.0000 Uani C22 C 0.5261(5) -0.2007(5) 0.1857(4) 0.0449 1.0000 Uani C23 C 0.5426(6) -0.1567(5) 0.1001(4) 0.0504 1.0000 Uani C24 C 0.5938(5) -0.2254(6) 0.0358(4) 0.0486 1.0000 Uani C25 C 0.6304(6) -0.3419(6) 0.0577(4) 0.0505 1.0000 Uani C26 C 0.6147(5) -0.3883(5) 0.1434(4) 0.0437 1.0000 Uani C31 C 0.5767(4) -0.5243(4) 0.3240(3) 0.0325 1.0000 Uani C32 C 0.5182(5) -0.5532(5) 0.2779(4) 0.0429 1.0000 Uani C33 C 0.5429(6) -0.6657(6) 0.2836(4) 0.0525 1.0000 Uani C34 C 0.6268(6) -0.7507(5) 0.3318(5) 0.0598 1.0000 Uani C35 C 0.6875(6) -0.7241(5) 0.3759(4) 0.0546 1.0000 Uani C36 C 0.6612(5) -0.6107(5) 0.3735(4) 0.0437 1.0000 Uani C41 C 0.3927(5) -0.3009(4) 0.3658(3) 0.0352 1.0000 Uani C42 C 0.3180(5) -0.3476(5) 0.3768(4) 0.0474 1.0000 Uani C43 C 0.2031(5) -0.2842(6) 0.4070(4) 0.0531 1.0000 Uani C44 C 0.1631(5) -0.1764(6) 0.4252(4) 0.0547 1.0000 Uani C45 C 0.2364(6) -0.1286(5) 0.4154(4) 0.0522 1.0000 Uani C46 C 0.3523(5) -0.1918(5) 0.3851(4) 0.0413 1.0000 Uani C51 C -0.0031(5) 0.9306(5) 0.1826(4) 0.0376 1.0000 Uani C52 C 0.0137(5) 1.0070(5) 0.2181(4) 0.0495 1.0000 Uani C53 C 0.1241(7) 0.9871(6) 0.2215(5) 0.0584 1.0000 Uani C54 C 0.2162(6) 0.8934(7) 0.1892(5) 0.0641 1.0000 Uani C55 C 0.2011(6) 0.8147(6) 0.1574(5) 0.0615 1.0000 Uani C56 C 0.0903(5) 0.8354(5) 0.1526(4) 0.0491 1.0000 Uani C61 C -0.2197(5) 1.1078(4) 0.1203(3) 0.0354 1.0000 Uani C62 C -0.1607(5) 1.1709(6) 0.0829(4) 0.0494 1.0000 Uani C63 C -0.2164(7) 1.2807(6) 0.0436(4) 0.0619 1.0000 Uani C64 C -0.3327(7) 1.3302(5) 0.0390(5) 0.0653 1.0000 Uani C65 C -0.3924(6) 1.2688(6) 0.0734(5) 0.0629 1.0000 Uani C66 C -0.3360(5) 1.1574(5) 0.1138(4) 0.0512 1.0000 Uani C71 C -0.1456(5) 0.8669(5) 0.1094(3) 0.0364 1.0000 Uani C72 C -0.1615(5) 0.9003(5) 0.0225(4) 0.0438 1.0000 Uani C73 C -0.1551(6) 0.8243(6) -0.0260(4) 0.0552 1.0000 Uani C74 C -0.1297(6) 0.7125(6) 0.0113(4) 0.0554 1.0000 Uani C75 C -0.1134(5) 0.6785(5) 0.0984(4) 0.0497 1.0000 Uani C76 C -0.1203(5) 0.7554(5) 0.1471(4) 0.0437 1.0000 Uani C81 C -0.2174(5) 0.9402(4) 0.2803(3) 0.0356 1.0000 Uani C82 C -0.3257(5) 0.9489(6) 0.2893(4) 0.0488 1.0000 Uani C83 C -0.3836(6) 0.9370(6) 0.3720(5) 0.0622 1.0000 Uani C84 C -0.3305(7) 0.9147(6) 0.4457(4) 0.0612 1.0000 Uani C85 C -0.2234(7) 0.9049(7) 0.4360(4) 0.0667 1.0000 Uani C86 C -0.1646(6) 0.9170(6) 0.3531(4) 0.0516 1.0000 Uani H11 H -0.1564 0.4216 0.2178 0.070(3) 1.0000 Uiso H12 H -0.0580 0.3625 0.1391 0.070(3) 1.0000 Uiso H13 H -0.0985 0.2835 0.2180 0.070(3) 1.0000 Uiso H21 H 0.0466 0.2941 0.4200 0.070(3) 1.0000 Uiso H22 H -0.0294 0.2376 0.4019 0.070(3) 1.0000 Uiso H23 H -0.0878 0.3754 0.4036 0.070(3) 1.0000 Uiso H121 H 0.5302 -0.3633 0.4996 0.070(3) 1.0000 Uiso H131 H 0.6650 -0.3718 0.5829 0.070(3) 1.0000 Uiso H141 H 0.8464 -0.3891 0.5133 0.070(3) 1.0000 Uiso H151 H 0.8938 -0.3918 0.3615 0.070(3) 1.0000 Uiso H161 H 0.7586 -0.3765 0.2764 0.070(3) 1.0000 Uiso H221 H 0.4896 -0.1495 0.2317 0.070(3) 1.0000 Uiso H231 H 0.5165 -0.0723 0.0843 0.070(3) 1.0000 Uiso H241 H 0.6042 -0.1915 -0.0264 0.070(3) 1.0000 Uiso H251 H 0.6684 -0.3928 0.0115 0.070(3) 1.0000 Uiso H261 H 0.6416 -0.4730 0.1590 0.070(3) 1.0000 Uiso H321 H 0.4585 -0.4918 0.2409 0.070(3) 1.0000 Uiso H331 H 0.4990 -0.6861 0.2526 0.070(3) 1.0000 Uiso H341 H 0.6441 -0.8323 0.3348 0.070(3) 1.0000 Uiso H351 H 0.7510 -0.7870 0.4091 0.070(3) 1.0000 Uiso H361 H 0.7023 -0.5907 0.4075 0.070(3) 1.0000 Uiso H421 H 0.3469 -0.4267 0.3633 0.070(3) 1.0000 Uiso H431 H 0.1491 -0.3180 0.4148 0.070(3) 1.0000 Uiso H441 H 0.0793 -0.1312 0.4460 0.070(3) 1.0000 Uiso H451 H 0.2075 -0.0499 0.4296 0.070(3) 1.0000 Uiso H461 H 0.4062 -0.1581 0.3778 0.070(3) 1.0000 Uiso H521 H -0.0539 1.0752 0.2413 0.070(3) 1.0000 Uiso H531 H 0.1373 1.0406 0.2470 0.070(3) 1.0000 Uiso H541 H 0.2939 0.8846 0.1894 0.070(3) 1.0000 Uiso H551 H 0.2710 0.7435 0.1381 0.070(3) 1.0000 Uiso H561 H 0.0758 0.7834 0.1278 0.070(3) 1.0000 Uiso H621 H -0.0758 1.1348 0.0846 0.070(3) 1.0000 Uiso H631 H -0.1732 1.3262 0.0183 0.070(3) 1.0000 Uiso H641 H -0.3737 1.4113 0.0103 0.070(3) 1.0000 Uiso H651 H -0.4767 1.3044 0.0696 0.070(3) 1.0000 Uiso H661 H -0.3800 1.1126 0.1388 0.070(3) 1.0000 Uiso H721 H -0.1781 0.9806 -0.0055 0.070(3) 1.0000 Uiso H731 H -0.1685 0.8498 -0.0886 0.070(3) 1.0000 Uiso H741 H -0.1240 0.6571 -0.0247 0.070(3) 1.0000 Uiso H751 H -0.0970 0.5986 0.1262 0.070(3) 1.0000 Uiso H761 H -0.1069 0.7303 0.2098 0.070(3) 1.0000 Uiso H821 H -0.3632 0.9641 0.2365 0.070(3) 1.0000 Uiso H831 H -0.4628 0.9442 0.3783 0.070(3) 1.0000 Uiso H841 H -0.3711 0.9058 0.5052 0.070(3) 1.0000 Uiso H851 H -0.1854 0.8893 0.4890 0.070(3) 1.0000 Uiso H861 H -0.0849 0.9086 0.3467 0.070(3) 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 0.0374(3) 0.0381(3) 0.0399(3) -0.0071(2) -0.0083(2) -0.0179(2) Mo2 0.0448(3) 0.0345(3) 0.0464(3) -0.0013(2) -0.0045(2) -0.0239(2) Si1 0.0386(9) 0.0451(9) 0.052(1) -0.0096(7) -0.0005(7) -0.0245(7) P1 0.0370(7) 0.0366(7) 0.0273(6) -0.0037(5) -0.0046(5) -0.0228(6) P2 0.0355(7) 0.0378(7) 0.0343(7) -0.0036(6) -0.0075(6) -0.0212(6) O1 0.093(4) 0.061(3) 0.060(3) 0.007(2) -0.010(3) -0.046(3) O2 0.047(2) 0.055(3) 0.064(3) -0.025(2) -0.010(2) -0.016(2) O3 0.037(2) 0.060(3) 0.067(3) -0.020(2) -0.007(2) -0.015(2) O4 0.056(3) 0.064(3) 0.071(3) -0.010(2) -0.024(2) -0.033(2) O5 0.057(3) 0.050(2) 0.045(2) -0.0148(19) -0.0074(19) -0.023(2) O6 0.041(2) 0.044(2) 0.076(3) -0.015(2) -0.009(2) -0.0260(19) O7 0.039(2) 0.045(2) 0.066(3) -0.004(2) 0.001(2) -0.0189(19) O8 0.055(3) 0.055(2) 0.040(2) -0.0117(18) 0.0019(19) -0.032(2) O9 0.048(3) 0.066(3) 0.075(3) -0.012(2) 0.004(2) -0.037(2) O10 0.079(4) 0.069(3) 0.107(4) -0.024(3) -0.022(3) -0.043(3) O11 0.086(4) 0.074(3) 0.095(4) -0.044(3) 0.006(3) -0.044(3) O12 0.064(3) 0.056(3) 0.078(3) 0.025(2) -0.020(3) -0.028(2) C1 0.049(4) 0.074(5) 0.080(5) -0.020(4) -0.008(4) -0.029(4) C2 0.066(5) 0.071(5) 0.064(5) 0.001(4) 0.006(4) -0.032(4) C11 0.044(3) 0.041(3) 0.032(3) -0.004(2) -0.008(2) -0.026(3) C12 0.059(4) 0.054(3) 0.031(3) -0.002(2) -0.006(3) -0.037(3) C13 0.071(4) 0.065(4) 0.033(3) -0.008(3) -0.007(3) -0.044(4) C14 0.066(4) 0.064(4) 0.051(4) -0.002(3) -0.026(3) -0.037(4) C15 0.047(4) 0.067(4) 0.061(4) -0.013(3) -0.007(3) -0.035(3) C16 0.044(3) 0.047(3) 0.038(3) -0.012(2) -0.001(2) -0.027(3) C21 0.034(3) 0.041(3) 0.029(3) -0.004(2) -0.005(2) -0.020(2) C22 0.046(3) 0.046(3) 0.037(3) -0.005(2) -0.001(2) -0.018(3) C23 0.055(4) 0.040(3) 0.045(3) 0.007(3) -0.001(3) -0.020(3) C24 0.050(4) 0.061(4) 0.031(3) -0.000(3) -0.003(3) -0.026(3) C25 0.062(4) 0.058(4) 0.031(3) -0.010(3) 0.002(3) -0.029(3) C26 0.049(3) 0.045(3) 0.039(3) -0.006(2) -0.005(3) -0.024(3) C31 0.041(3) 0.036(3) 0.030(3) -0.005(2) -0.003(2) -0.026(2) C32 0.050(3) 0.052(3) 0.043(3) -0.012(3) -0.005(3) -0.034(3) C33 0.054(4) 0.060(4) 0.060(4) -0.026(3) 0.009(3) -0.037(3) C34 0.073(5) 0.041(3) 0.066(4) -0.017(3) 0.014(4) -0.032(4) C35 0.066(4) 0.035(3) 0.054(4) 0.002(3) -0.007(3) -0.021(3) C36 0.046(3) 0.051(3) 0.035(3) -0.004(2) -0.007(3) -0.023(3) C41 0.039(3) 0.043(3) 0.026(3) -0.002(2) -0.001(2) -0.023(3) C42 0.058(4) 0.055(4) 0.039(3) -0.004(3) -0.000(3) -0.037(3) C43 0.041(4) 0.072(4) 0.051(4) -0.009(3) 0.005(3) -0.034(3) C44 0.044(4) 0.071(4) 0.043(3) -0.008(3) 0.000(3) -0.024(3) C45 0.057(4) 0.047(3) 0.043(3) -0.005(3) 0.002(3) -0.020(3) C46 0.047(3) 0.045(3) 0.036(3) -0.010(2) 0.002(2) -0.025(3) C51 0.039(3) 0.042(3) 0.042(3) -0.002(2) -0.011(2) -0.025(3) C52 0.050(4) 0.046(3) 0.061(4) -0.002(3) -0.021(3) -0.026(3) C53 0.071(5) 0.064(4) 0.064(4) 0.017(3) -0.036(4) -0.050(4) C54 0.047(4) 0.092(5) 0.064(4) 0.016(4) -0.027(3) -0.043(4) C55 0.039(4) 0.073(5) 0.064(4) -0.006(4) -0.011(3) -0.019(3) C56 0.041(3) 0.054(4) 0.054(4) -0.009(3) -0.009(3) -0.021(3) C61 0.040(3) 0.036(3) 0.033(3) -0.005(2) -0.004(2) -0.020(2) C62 0.048(4) 0.060(4) 0.049(3) 0.006(3) -0.015(3) -0.034(3) C63 0.091(6) 0.054(4) 0.054(4) 0.012(3) -0.023(4) -0.046(4) C64 0.090(6) 0.038(3) 0.054(4) 0.006(3) -0.020(4) -0.020(4) C65 0.045(4) 0.060(4) 0.062(4) -0.002(3) -0.009(3) -0.008(3) C66 0.043(3) 0.048(3) 0.055(4) 0.006(3) -0.005(3) -0.021(3) C71 0.037(3) 0.041(3) 0.039(3) -0.003(2) -0.007(2) -0.025(2) C72 0.053(4) 0.050(3) 0.039(3) -0.001(3) -0.011(3) -0.032(3) C73 0.078(5) 0.074(4) 0.036(3) -0.007(3) -0.013(3) -0.050(4) C74 0.056(4) 0.068(4) 0.060(4) -0.022(3) -0.004(3) -0.038(4) C75 0.051(4) 0.046(3) 0.066(4) -0.015(3) -0.010(3) -0.030(3) C76 0.048(3) 0.052(3) 0.043(3) -0.004(3) -0.012(3) -0.031(3) C81 0.040(3) 0.033(3) 0.035(3) -0.005(2) -0.006(2) -0.018(2) C82 0.048(4) 0.065(4) 0.041(3) -0.004(3) -0.006(3) -0.033(3) C83 0.058(4) 0.064(4) 0.054(4) -0.002(3) 0.003(3) -0.027(4) C84 0.075(5) 0.063(4) 0.039(4) -0.012(3) 0.005(3) -0.029(4) C85 0.081(5) 0.081(5) 0.039(4) -0.005(3) -0.019(4) -0.035(4) C86 0.059(4) 0.060(4) 0.040(3) 0.001(3) -0.014(3) -0.031(3) 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 '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 '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 '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 '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 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 103.4(2) yes O1 Mo1 O3 102.7(2) yes O2 Mo1 O3 44.67(18) yes O1 Mo1 O4 98.2(2) yes O2 Mo1 O4 131.5(2) yes O3 Mo1 O4 88.5(2) yes O1 Mo1 O5 102.2(2) yes O2 Mo1 O5 154.33(19) yes O3 Mo1 O5 129.21(18) yes O4 Mo1 O5 44.49(18) yes O1 Mo1 O6 98.6(2) yes O2 Mo1 O6 85.54(17) yes O3 Mo1 O6 129.01(18) yes O4 Mo1 O6 133.39(18) yes O5 Mo1 O6 89.44(17) yes O1 Mo1 O8 171.8(2) yes O2 Mo1 O8 81.56(17) yes O3 Mo1 O8 85.46(17) yes O4 Mo1 O8 82.89(17) yes O5 Mo1 O8 72.82(15) yes O6 Mo1 O8 75.13(16) yes O5 Mo2 O7 76.69(16) yes O5 Mo2 O8 70.83(14) yes O7 Mo2 O8 89.18(17) yes O5 Mo2 O9 80.01(17) yes O7 Mo2 O9 132.92(18) yes O8 Mo2 O9 44.34(17) yes O5 Mo2 O10 85.04(19) yes O7 Mo2 O10 130.4(2) yes O8 Mo2 O10 127.5(2) yes O9 Mo2 O10 86.9(2) yes O5 Mo2 O11 82.2(2) yes O7 Mo2 O11 86.2(2) yes O8 Mo2 O11 153.0(2) yes O9 Mo2 O11 130.2(2) yes O10 Mo2 O11 45.4(2) yes O5 Mo2 O12 170.9(2) yes O7 Mo2 O12 98.0(2) yes O8 Mo2 O12 101.9(2) yes O9 Mo2 O12 98.8(2) yes O10 Mo2 O12 104.0(2) yes O11 Mo2 O12 105.1(3) yes O6 Si1 O7 109.7(2) yes O6 Si1 C1 109.1(3) yes O7 Si1 C1 108.8(3) yes O6 Si1 C2 108.1(3) yes O7 Si1 C2 111.0(3) yes C1 Si1 C2 110.1(4) yes C11 P1 C21 109.5(2) yes C11 P1 C31 109.3(2) yes C21 P1 C31 108.0(2) yes C11 P1 C41 109.9(2) yes C21 P1 C41 110.8(2) yes C31 P1 C41 109.2(2) yes C51 P2 C61 108.3(2) yes C51 P2 C71 110.9(3) yes C61 P2 C71 109.0(2) yes C51 P2 C81 108.7(2) yes C61 P2 C81 111.7(2) yes C71 P2 C81 108.2(2) yes Mo1 O2 O3 67.3(2) yes Mo1 O3 O2 68.0(2) yes Mo1 O4 O5 70.7(2) yes Mo1 O5 Mo2 106.35(17) yes Mo1 O5 O4 64.8(2) yes Mo2 O5 O4 110.8(3) yes Mo1 O6 Si1 130.0(2) yes Mo2 O7 Si1 136.1(2) yes Mo1 O8 Mo2 108.57(16) yes Mo1 O8 O9 109.8(3) yes Mo2 O8 O9 64.8(2) yes Mo2 O9 O8 70.9(2) yes Mo2 O10 O11 67.7(3) yes Mo2 O11 O10 66.9(3) yes Si1 C1 H11 110.944 no Si1 C1 H12 110.682 no H11 C1 H12 108.029 no Si1 C1 H13 110.878 no H11 C1 H13 108.273 no H12 C1 H13 107.919 no Si1 C2 H21 110.847 no Si1 C2 H22 111.761 no H21 C2 H22 108.027 no Si1 C2 H23 110.933 no H21 C2 H23 106.891 no H22 C2 H23 108.195 no P1 C11 C12 119.7(4) yes P1 C11 C16 119.2(4) yes C12 C11 C16 120.4(5) yes C11 C12 C13 119.6(5) yes C11 C12 H121 120.197 no C13 C12 H121 120.213 no C12 C13 C14 119.6(5) yes C12 C13 H131 120.468 no C14 C13 H131 119.954 no C13 C14 C15 120.7(5) yes C13 C14 H141 119.719 no C15 C14 H141 119.549 no C14 C15 C16 120.3(6) yes C14 C15 H151 119.897 no C16 C15 H151 119.796 no C11 C16 C15 119.3(5) yes C11 C16 H161 120.343 no C15 C16 H161 120.324 no P1 C21 C22 119.2(4) yes P1 C21 C26 121.1(4) yes C22 C21 C26 119.7(5) yes C21 C22 C23 118.9(5) yes C21 C22 H221 120.525 no C23 C22 H221 120.530 no C22 C23 C24 121.7(5) yes C22 C23 H231 119.053 no C24 C23 H231 119.257 no C23 C24 C25 119.3(5) yes C23 C24 H241 120.455 no C25 C24 H241 120.268 no C24 C25 C26 120.1(5) yes C24 C25 H251 119.981 no C26 C25 H251 119.912 no C21 C26 C25 120.2(5) yes C21 C26 H261 119.953 no C25 C26 H261 119.797 no P1 C31 C32 119.7(4) yes P1 C31 C36 120.8(4) yes C32 C31 C36 119.5(5) yes C31 C32 C33 119.7(6) yes C31 C32 H321 120.149 no C33 C32 H321 120.178 no C32 C33 C34 120.6(6) yes C32 C33 H331 119.727 no C34 C33 H331 119.622 no C33 C34 C35 120.5(6) yes C33 C34 H341 119.493 no C35 C34 H341 120.034 no C34 C35 C36 119.8(6) yes C34 C35 H351 120.025 no C36 C35 H351 120.162 no C31 C36 C35 119.8(5) yes C31 C36 H361 120.066 no C35 C36 H361 120.131 no P1 C41 C42 120.8(4) yes P1 C41 C46 119.4(4) yes C42 C41 C46 119.7(5) yes C41 C42 C43 119.7(6) yes C41 C42 H421 120.082 no C43 C42 H421 120.255 no C42 C43 C44 120.6(6) yes C42 C43 H431 119.592 no C44 C43 H431 119.808 no C43 C44 C45 120.7(6) yes C43 C44 H441 119.609 no C45 C44 H441 119.720 no C44 C45 C46 119.1(6) yes C44 C45 H451 120.796 no C46 C45 H451 120.113 no C41 C46 C45 120.2(5) yes C41 C46 H461 119.928 no C45 C46 H461 119.824 no P2 C51 C52 119.1(4) yes P2 C51 C56 120.9(4) yes C52 C51 C56 120.0(5) yes C51 C52 C53 119.5(6) yes C51 C52 H521 120.252 no C53 C52 H521 120.270 no C52 C53 C54 119.7(6) yes C52 C53 H531 120.282 no C54 C53 H531 120.017 no C53 C54 C55 121.5(6) yes C53 C54 H541 117.356 no C55 C54 H541 121.189 no C54 C55 C56 118.9(6) yes C54 C55 H551 119.484 no C56 C55 H551 121.616 no C51 C56 C55 120.3(6) yes C51 C56 H561 118.172 no C55 C56 H561 121.507 no P2 C61 C62 121.4(4) yes P2 C61 C66 119.9(4) yes C62 C61 C66 118.6(5) yes C61 C62 C63 121.0(6) yes C61 C62 H621 119.525 no C63 C62 H621 119.485 no C62 C63 C64 119.9(6) yes C62 C63 H631 120.245 no C64 C63 H631 119.807 no C63 C64 C65 120.2(6) yes C63 C64 H641 119.874 no C65 C64 H641 119.925 no C64 C65 C66 119.9(6) yes C64 C65 H651 120.221 no C66 C65 H651 119.895 no C61 C66 C65 120.3(6) yes C61 C66 H661 120.015 no C65 C66 H661 119.646 no P2 C71 C72 121.5(4) yes P2 C71 C76 118.7(4) yes C72 C71 C76 119.7(5) yes C71 C72 C73 120.3(5) yes C71 C72 H721 119.934 no C73 C72 H721 119.807 no C72 C73 C74 120.4(6) yes C72 C73 H731 119.738 no C74 C73 H731 119.880 no C73 C74 C75 119.5(6) yes C73 C74 H741 120.054 no C75 C74 H741 120.397 no C74 C75 C76 119.9(6) yes C74 C75 H751 120.072 no C76 C75 H751 120.040 no C71 C76 C75 120.2(5) yes C71 C76 H761 119.889 no C75 C76 H761 119.902 no P2 C81 C82 119.5(4) yes P2 C81 C86 120.5(4) yes C82 C81 C86 120.0(5) yes C81 C82 C83 120.2(6) yes C81 C82 H821 119.989 no C83 C82 H821 119.819 no C82 C83 C84 119.7(7) yes C82 C83 H831 120.002 no C84 C83 H831 120.324 no C83 C84 C85 119.6(6) yes C83 C84 H841 120.296 no C85 C84 H841 120.125 no C84 C85 C86 121.2(6) yes C84 C85 H851 119.542 no C86 C85 H851 119.270 no C81 C86 C85 119.3(6) yes C81 C86 H861 120.168 no C85 C86 H861 120.519 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Mo1 O1 1.682(4) yes Mo1 O2 1.934(4) yes Mo1 O3 1.924(4) yes Mo1 O4 1.903(4) yes Mo1 O5 1.986(4) yes Mo1 O6 1.954(4) yes Mo1 O8 2.416(4) yes Mo2 O5 2.492(4) yes Mo2 O7 1.953(4) yes Mo2 O8 2.004(4) yes Mo2 O9 1.920(4) yes Mo2 O10 1.912(5) yes Mo2 O11 1.923(5) yes Mo2 O12 1.686(4) yes Si1 O6 1.621(4) yes Si1 O7 1.617(4) yes Si1 C1 1.845(7) yes Si1 C2 1.865(8) yes P1 C11 1.796(5) yes P1 C21 1.804(5) yes P1 C31 1.790(5) yes P1 C41 1.807(5) yes P2 C51 1.791(5) yes P2 C61 1.813(5) yes P2 C71 1.792(5) yes P2 C81 1.797(5) yes O2 O3 1.466(6) yes O4 O5 1.474(6) yes O8 O9 1.483(6) yes O10 O11 1.479(8) yes C1 H11 1.007 no C1 H12 1.011 no C1 H13 1.008 no C2 H21 1.018 no C2 H22 1.001 no C2 H23 1.015 no C11 C12 1.385(7) yes C11 C16 1.381(8) yes C12 C13 1.389(8) yes C12 H121 1.004 no C13 C14 1.375(9) yes C13 H131 0.998 no C14 C15 1.370(9) yes C14 H141 0.999 no C15 C16 1.384(8) yes C15 H151 1.003 no C16 H161 1.001 no C21 C22 1.398(8) yes C21 C26 1.379(8) yes C22 C23 1.372(8) yes C22 H221 0.999 no C23 C24 1.373(9) yes C23 H231 1.000 no C24 C25 1.381(9) yes C24 H241 1.001 no C25 C26 1.383(8) yes C25 H251 0.999 no C26 H261 1.003 no C31 C32 1.403(7) yes C31 C36 1.393(8) yes C32 C33 1.371(8) yes C32 H321 1.003 no C33 C34 1.37(1) yes C33 H331 1.000 no C34 C35 1.38(1) yes C34 H341 0.999 no C35 C36 1.386(8) yes C35 H351 1.004 no C36 H361 1.001 no C41 C42 1.384(8) yes C41 C46 1.382(7) yes C42 C43 1.389(9) yes C42 H421 1.000 no C43 C44 1.36(1) yes C43 H431 1.000 no C44 C45 1.381(9) yes C44 H441 1.006 no C45 C46 1.399(8) yes C45 H451 0.998 no C46 H461 0.999 no C51 C52 1.403(8) yes C51 C56 1.381(8) yes C52 C53 1.380(9) yes C52 H521 1.002 no C53 C54 1.38(1) yes C53 H531 1.001 no C54 C55 1.38(1) yes C54 H541 0.989 no C55 C56 1.386(9) yes C55 H551 1.017 no C56 H561 0.987 no C61 C62 1.388(8) yes C61 C66 1.383(8) yes C62 C63 1.360(9) yes C62 H621 1.001 no C63 C64 1.378(11) yes C63 H631 1.002 no C64 C65 1.369(11) yes C64 H641 1.002 no C65 C66 1.381(9) yes C65 H651 1.000 no C66 H661 1.003 no C71 C72 1.379(8) yes C71 C76 1.385(8) yes C72 C73 1.376(8) yes C72 H721 1.005 no C73 C74 1.386(9) yes C73 H731 1.000 no C74 C75 1.384(9) yes C74 H741 1.003 no C75 C76 1.385(8) yes C75 H751 1.000 no C76 H761 1.002 no C81 C82 1.377(8) yes C81 C86 1.379(8) yes C82 C83 1.395(9) yes C82 H821 0.999 no C83 C84 1.40(1) yes C83 H831 1.002 no C84 C85 1.35(1) yes C84 H841 1.000 no C85 C86 1.40(1) yes C85 H851 1.005 no C86 H861 1.002 no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139040262