data_2011903 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 335 _journal_page_last 336 _publ_section_title ; Rb~4~Mo~21~Se~24~ ; loop_ _publ_author_name 'Picard, S.' 'Gougeon, P.' 'Potel, M.' _chemical_formula_sum 'Mo21 Rb4 Se24' _chemical_formula_iupac 'Rb4 Mo21 Se24' _chemical_formula_weight 4251.66 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' _symmetry_space_group_name_Hall '-R 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 9.5078(2) _cell_length_b 9.5078(2) _cell_length_c 87.797(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 6873.4(3) _cell_formula_units_Z 6 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 6.163 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mo1 -.18504(5) .31094(5) .294453(5) .01002(8) Uani d . 1 . . Mo Mo2 -.34952(5) .16330(5) .320839(5) .00952(8) Uani d . 1 . . Mo Mo3 -.15000(5) .02145(5) .277952(5) .01035(8) Uani d . 1 . . Mo Mo4 -.17016(5) -.15295(5) .251949(5) .00960(8) Uani d . 1 . . Mo Mo5 -.15163(5) .01886(5) .226485(5) .00968(8) Uani d . 1 . . Mo Mo6 .01740(5) .17024(5) .201044(5) .00974(8) Uani d . 1 . . Mo Mo7 -.14927(5) .02200(5) .175036(5) .01061(8) Uani d . 1 . . Mo Se1 -.37532(6) -.00139(6) .296797(6) .01232(10) Uani d . 1 . . Se Se2 -.03591(6) .30058(6) .320028(6) .01260(10) Uani d . 1 . . Se Se3 -.33394(6) -.29207(6) .275914(6) .01238(10) Uani d . 1 . . Se Se4 -.03534(6) -.33146(6) .252256(6) .01318(10) Uani d . 1 . . Se Se5 -.33650(6) -.29762(6) .226512(6) .01346(10) Uani d . 1 . . Se Se6 -.29616(6) .03570(6) .200748(6) .01333(10) Uani d . 1 . . Se Se7 .04225(6) .33437(6) .177065(6) .01253(10) Uani d . 1 . . Se Se8 -.3333 .3333 .271590(10) .01285(17) Uani d S 1 . . Se Se9 .0000 .0000 .300799(10) .01335(17) Uani d S 1 . . Se Se10 .0000 .0000 .152158(10) .01377(18) Uani d S 1 . . Se Rb1 -.6667 -.3333 .199808(15) .0344(3) Uani d S 1 . . Rb Rb2 -.6667 -.3333 .253255(15) .0352(3) Uani d S 1 . . Rb Rb3 -.6667 -.3333 .323483(15) .0335(3) Uani d S 1 . . Rb Rb4 -.3333 .3333 .226303(17) .0406(3) Uani d S 1 . . Rb 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 Mo1 .01157(19) .01190(19) .00666(16) .00594(16) .00032(15) .00022(14) Mo2 .01126(19) .01107(19) .00605(16) .00545(16) .00023(14) -.00030(14) Mo3 .01167(19) .01222(19) .00706(16) .00589(16) .00054(15) .00001(14) Mo4 .01128(19) .01157(19) .00607(16) .00581(16) .00044(14) .00056(14) Mo5 .01161(19) .01144(19) .00583(16) .00563(16) -.00012(14) -.00018(14) Mo6 .01117(19) .01191(19) .00612(16) .00575(16) -.00051(14) .00001(14) Mo7 .01229(19) .01234(19) .00726(16) .00620(16) -.00040(15) -.00011(15) Se1 .0145(2) .0134(2) .0097(2) .0075(2) .00119(18) -.00069(18) Se2 .0131(2) .0162(2) .0102(2) .0086(2) .00033(18) -.00005(19) Se3 .0141(2) .0127(2) .0094(2) .0060(2) .00081(18) .00210(18) Se4 .0176(2) .0126(2) .0102(2) .0081(2) -.00007(19) .00053(18) Se5 .0129(2) .0146(2) .0097(2) .0045(2) -.00026(18) -.00010(19) Se6 .0138(2) .0172(2) .0105(2) .0089(2) -.00034(19) .00026(19) Se7 .0147(2) .0135(2) .0098(2) .0074(2) -.00139(18) .00076(18) Se8 .0156(3) .0156(3) .0073(3) .00780(13) .000 .000 Se9 .0164(3) .0164(3) .0072(3) .00821(13) .000 .000 Se10 .0172(3) .0172(3) .0070(3) .00858(13) .000 .000 Rb1 .0250(3) .0250(3) .0531(8) .01249(17) .000 .000 Rb2 .0257(3) .0257(3) .0543(8) .01286(17) .000 .000 Rb3 .0261(3) .0261(3) .0484(7) .01303(17) .000 .000 Rb4 .0266(4) .0266(4) .0687(10) .01328(18) .000 .000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo1 Se8 . 2.5225(8) ? Mo1 Se1 . 2.6002(7) ? Mo1 Se1 2_565 2.6173(7) ? Mo1 Se3 3 2.6229(6) ? Mo1 Mo1 3_455 2.6459(7) ? Mo1 Mo1 2_565 2.6459(7) ? Mo1 Se2 . 2.6835(6) ? Mo1 Mo2 . 2.7546(6) ? Mo1 Mo2 2_565 2.8055(6) ? Mo2 Se1 . 2.5658(6) ? Mo2 Se2 . 2.5899(7) ? Mo2 Se2 3_455 2.6016(6) ? Mo2 Mo2 2_565 2.6769(7) ? Mo2 Mo2 3_455 2.6769(7) ? Mo2 Mo2 17_445 2.6834(7) ? Mo2 Mo2 18 2.6835(7) ? Mo2 Se2 17_445 2.6895(7) ? Mo2 Mo1 3_455 2.8055(6) ? Mo2 Rb3 . 4.1478(4) ? Mo3 Se9 . 2.5278(8) ? Mo3 Se3 . 2.6006(7) ? Mo3 Se3 3 2.6014(7) ? Mo3 Se1 . 2.6285(7) ? Mo3 Mo3 3 2.6644(7) ? Mo3 Mo3 2 2.6644(7) ? Mo3 Se4 3 2.6871(6) ? Mo3 Mo4 3 2.7369(6) ? Mo3 Mo4 . 2.7713(6) ? Mo4 Se3 . 2.5577(6) ? Mo4 Se4 . 2.5884(7) ? Mo4 Se4 3 2.6046(7) ? Mo4 Mo4 3 2.6718(7) ? Mo4 Mo4 2 2.6718(7) ? Mo4 Se5 . 2.6843(7) ? Mo4 Mo5 2 2.7083(6) ? Mo4 Mo5 . 2.7221(6) ? Mo4 Mo3 2 2.7369(6) ? Mo4 Rb2 . 4.1404(4) ? Mo5 Se5 . 2.6182(7) ? Mo5 Se5 3 2.6327(7) ? Mo5 Mo5 3 2.6658(7) ? Mo5 Mo5 2 2.6658(7) ? Mo5 Se6 . 2.6908(6) ? Mo5 Se4 3 2.6920(6) ? Mo5 Mo6 . 2.7075(6) ? Mo5 Mo4 3 2.7083(6) ? Mo5 Mo6 2 2.7197(6) ? Mo5 Rb4 . 4.1341(4) ? Mo6 Se7 . 2.5602(6) ? Mo6 Se6 . 2.5906(7) ? Mo6 Se6 3 2.6064(7) ? Mo6 Mo6 2 2.6718(7) ? Mo6 Mo6 3 2.6718(7) ? Mo6 Se5 3 2.6865(6) ? Mo6 Mo5 3 2.7197(6) ? Mo6 Mo7 . 2.7347(6) ? Mo6 Mo7 3 2.7723(6) ? Mo6 Rb1 1_665 4.1394(4) ? Mo7 Se10 . 2.5277(8) ? Mo7 Se7 . 2.6001(6) ? Mo7 Se7 2 2.6062(7) ? Mo7 Se7 13_455 2.6308(7) ? Mo7 Mo7 3 2.6580(7) ? Mo7 Mo7 2 2.6580(7) ? Mo7 Se6 . 2.6917(7) ? Mo7 Mo6 2 2.7723(6) ? Se1 Mo1 3_455 2.6173(7) ? Se1 Rb3 . 3.7922(9) ? Se2 Mo2 2_565 2.6016(6) ? Se2 Mo2 18 2.6894(7) ? Se2 Rb3 1_665 3.5089(5) ? Se2 Rb3 16_445 3.6595(9) ? Se3 Mo3 2 2.6014(6) ? Se3 Mo1 2 2.6229(6) ? Se3 Rb2 . 3.5886(9) ? Se4 Mo4 2 2.6046(7) ? Se4 Mo3 2 2.6871(6) ? Se4 Mo5 2 2.6920(6) ? Se4 Rb2 1_655 3.5153(5) ? Se4 Rb4 1_545 3.7878(10) ? Se5 Mo5 2 2.6327(7) ? Se5 Mo6 2 2.6865(6) ? Se5 Rb4 1_545 3.5240(5) ? Se5 Rb1 . 3.7948(10) ? Se5 Rb2 . 3.7969(10) ? Se6 Mo6 2 2.6064(7) ? Se6 Rb1 . 3.5167(5) ? Se6 Rb4 . 3.7639(10) ? Se7 Mo7 3 2.6062(7) ? Se7 Mo7 13_455 2.6308(7) ? Se7 Rb1 1_665 3.5895(9) ? Se8 Mo1 3_455 2.5224(8) ? Se8 Mo1 2_565 2.5224(8) ? Se8 Rb4 . 3.9761(17) ? Se9 Mo3 2 2.5278(8) ? Se9 Mo3 3 2.5278(8) ? Se9 Rb3 16_445 3.7210(16) ? Se10 Mo7 3 2.5277(8) ? Se10 Mo7 2 2.5277(8) ? Se10 Rb4 13_455 3.9618(17) ? Rb1 Se6 2_455 3.5167(5) ? Rb1 Se6 3_445 3.5167(5) ? Rb1 Se7 1_445 3.5895(9) ? Rb1 Se7 3_455 3.5895(9) ? Rb1 Se7 2 3.5895(9) ? Rb1 Se5 2_455 3.7948(10) ? Rb1 Se5 3_445 3.7948(10) ? Rb1 Mo6 3_455 4.1394(4) ? Rb1 Mo6 1_445 4.1394(4) ? Rb1 Mo6 2 4.1394(4) ? Rb2 Se4 1_455 3.5153(5) ? Rb2 Se4 3 3.5153(6) ? Rb2 Se4 2_445 3.5153(5) ? Rb2 Se3 2_455 3.5886(9) ? Rb2 Se3 3_445 3.5886(9) ? Rb2 Se5 3_445 3.7969(10) ? Rb2 Se5 2_455 3.7969(10) ? Rb2 Mo4 2_455 4.1404(4) ? Rb2 Mo4 3_445 4.1404(4) ? Rb3 Se2 3_455 3.5089(6) ? Rb3 Se2 1_445 3.5089(6) ? Rb3 Se2 2 3.5089(5) ? Rb3 Se2 18_445 3.6595(9) ? Rb3 Se2 17_445 3.6595(9) ? Rb3 Se2 16_445 3.6595(9) ? Rb3 Se9 16_445 3.7210(16) ? Rb3 Se1 2_455 3.7922(9) ? Rb3 Se1 3_445 3.7922(9) ? Rb3 Mo2 2_455 4.1478(4) ? Rb4 Se5 3 3.5240(5) ? Rb4 Se5 2_455 3.5240(6) ? Rb4 Se5 1_565 3.5240(5) ? Rb4 Se6 2_565 3.7639(10) ? Rb4 Se6 3_455 3.7639(10) ? Rb4 Se4 1_565 3.7878(10) ? Rb4 Se4 3 3.7878(10) ? Rb4 Se4 2_455 3.7878(10) ? Rb4 Se10 13_455 3.9618(17) ?