#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005552.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_2005552 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2439 _journal_page_last 2441 _publ_section_title ; Bis[(\m-2,6-diphenylphenoxido)diethylgallium] ; _chemical_formula_iupac '[Ga2 (C18 H13 O1)2 (C2 H5)4]' _chemical_formula_moiety 'C44 H46 Ga2 O2' _chemical_formula_sum 'C44 H46 Ga2 O2' _chemical_formula_structural '(Et2Ga(OC18H13))2' _chemical_formula_analytical 'C22 H23 Ga1 O1' _chemical_formula_weight 746.29 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz ' x, y, z' ' -x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 11.852(4) _cell_length_b 15.559(3) _cell_length_c 11.254(4) _cell_angle_alpha 98.30(2) _cell_angle_beta 115.70(3) _cell_angle_gamma 89.40(2) _cell_volume 1847.2(10) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.342 _cell_measurement_temperature 150(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ga1 1 0.21043(2) 0.27741(2) 0.19955(3) 0.02715(9) Ga2 1 0.27804(2) 0.20192(2) 0.46798(3) 0.02833(9) O1 1 0.1379(2) 0.20880(11) 0.2896(2) 0.0300(4) O2 1 0.35507(15) 0.26867(10) 0.3801(2) 0.0257(3) C1 1 0.2226(3) 0.4038(2) 0.2058(3) 0.0366(6) C2 1 0.3263(3) 0.4260(2) 0.1689(4) 0.0538(8) H2A 1 0.3333(3) 0.4890(2) 0.1717(4) 0.066(2) H2B 1 0.3068(3) 0.3964(2) 0.0786(4) 0.066(2) H2C 1 0.4059(3) 0.4069(2) 0.2324(4) 0.066(2) C3 1 0.1492(3) 0.2010(2) 0.0260(3) 0.0421(7) C4 1 0.0988(6) 0.2458(4) -0.0902(4) 0.127(2) H4A 1 0.0707(6) 0.2030(4) -0.1718(4) 0.066(2) H4B 1 0.1642(6) 0.2858(4) -0.0862(4) 0.066(2) H4C 1 0.0277(6) 0.2787(4) -0.0908(4) 0.066(2) C5 1 0.3894(3) 0.1047(2) 0.5081(3) 0.0374(6) C6 1 0.4158(4) 0.0773(2) 0.6420(3) 0.0621(10) H6A 1 0.4714(4) 0.0289(2) 0.6571(3) 0.066(2) H6B 1 0.3367(4) 0.0589(2) 0.6414(3) 0.066(2) H6C 1 0.4562(4) 0.1266(2) 0.7135(3) 0.066(2) C7 1 0.2087(3) 0.2564(2) 0.5893(3) 0.0442(7) C8 1 0.0885(4) 0.2116(3) 0.5728(4) 0.0719(11) H8A 1 0.0607(4) 0.2428(3) 0.6366(4) 0.066(2) H8B 1 0.1038(4) 0.1515(3) 0.5895(4) 0.066(2) H8C 1 0.0234(4) 0.2117(3) 0.4817(4) 0.066(2) C11 1 0.0155(2) 0.1772(2) 0.2404(3) 0.0303(5) C12 1 -0.0824(2) 0.2343(2) 0.1981(3) 0.0332(6) C13 1 -0.2054(3) 0.2014(2) 0.1542(3) 0.0418(7) C14 1 -0.2322(3) 0.1157(2) 0.1549(4) 0.0505(8) C15 1 -0.1364(3) 0.0596(2) 0.1934(3) 0.0457(7) C16 1 -0.0118(2) 0.0885(2) 0.2341(3) 0.0351(6) C21 1 -0.0633(2) 0.3293(2) 0.2020(3) 0.0397(6) C22 1 -0.0054(3) 0.3860(2) 0.3208(4) 0.0522(8) H22 1 0.0317(3) 0.3632(2) 0.4023(4) 0.066(2) C23 1 0.0001(4) 0.4752(2) 0.3240(5) 0.0725(12) H23 1 0.0410(4) 0.5125(2) 0.4071(5) 0.066(2) C24 1 -0.0523(4) 0.5094(3) 0.2102(7) 0.093(2) H24 1 -0.0488(4) 0.5706(3) 0.2128(7) 0.066(2) C25 1 -0.1097(4) 0.4564(4) 0.0927(6) 0.106(2) H25 1 -0.1466(4) 0.4807(4) 0.0126(6) 0.066(2) C26 1 -0.1159(3) 0.3657(3) 0.0863(4) 0.0775(13) H26 1 -0.1564(3) 0.3293(3) 0.0022(4) 0.066(2) C31 1 0.0834(3) 0.0215(2) 0.2663(3) 0.0379(6) C32 1 0.1422(3) -0.0036(2) 0.1839(3) 0.0425(7) H32 1 0.1298(3) 0.0271(2) 0.1125(3) 0.066(2) C33 1 0.2187(3) -0.0735(2) 0.2060(4) 0.0533(8) H33 1 0.2576(3) -0.0908(2) 0.1488(4) 0.066(2) C34 1 0.2387(3) -0.1182(2) 0.3104(4) 0.0632(10) H34 1 0.2913(3) -0.1658(2) 0.3250(4) 0.066(2) C35 1 0.1822(4) -0.0934(2) 0.3934(4) 0.0621(10) H35 1 0.1961(4) -0.1237(2) 0.4656(4) 0.066(2) C36 1 0.1051(3) -0.0243(2) 0.3709(4) 0.0512(8) H36 1 0.0661(3) -0.0077(2) 0.4281(4) 0.066(2) C41 1 0.4808(2) 0.29108(15) 0.4322(2) 0.0250(5) C42 1 0.5487(2) 0.26364(15) 0.3587(2) 0.0271(5) C43 1 0.6772(2) 0.2856(2) 0.4143(3) 0.0341(6) C44 1 0.7401(3) 0.3316(2) 0.5421(3) 0.0373(6) C45 1 0.6729(3) 0.3584(2) 0.6135(3) 0.0339(6) C46 1 0.5435(2) 0.3403(2) 0.5601(2) 0.0275(5) C51 1 0.4906(2) 0.2097(2) 0.2241(2) 0.0274(5) C52 1 0.4873(2) 0.2419(2) 0.1133(3) 0.0331(6) H52 1 0.5141(2) 0.3008(2) 0.1223(3) 0.066(2) C53 1 0.4455(3) 0.1892(2) -0.0096(3) 0.0371(6) H53 1 0.4426(3) 0.2123(2) -0.0844(3) 0.066(2) C54 1 0.4079(2) 0.1031(2) -0.0234(3) 0.0354(6) H54 1 0.3808(2) 0.0666(2) -0.1072(3) 0.066(2) C55 1 0.4100(3) 0.0703(2) 0.0856(3) 0.0363(6) H55 1 0.3842(3) 0.0112(2) 0.0765(3) 0.066(2) C56 1 0.4495(2) 0.1236(2) 0.2076(3) 0.0322(5) H56 1 0.4485(2) 0.1010(2) 0.2811(3) 0.066(2) C61 1 0.4787(2) 0.3772(2) 0.6423(3) 0.0319(5) C62 1 0.5159(3) 0.3571(2) 0.7703(3) 0.0425(7) H62 1 0.5757(3) 0.3147(2) 0.8012(3) 0.066(2) C63 1 0.4656(4) 0.3991(2) 0.8532(3) 0.0549(9) H63 1 0.4917(4) 0.3853(2) 0.9404(3) 0.066(2) C64 1 0.3784(3) 0.4604(2) 0.8093(4) 0.0576(9) H64 1 0.3444(3) 0.4888(2) 0.8660(4) 0.066(2) C65 1 0.3408(3) 0.4803(2) 0.6828(3) 0.0514(8) H65 1 0.2805(3) 0.5226(2) 0.6523(3) 0.066(2) C66 1 0.3902(3) 0.4393(2) 0.5992(3) 0.0396(6) H66 1 0.3636(3) 0.4537(2) 0.5122(3) 0.066(2) H1A 1 0.2294(36) 0.4289(25) 0.2847(41) 0.066(2) H1B 1 0.1443(37) 0.4223(24) 0.1421(39) 0.066(2) H3A 1 0.2019(37) 0.1578(25) 0.0238(38) 0.066(2) H3B 1 0.0771(38) 0.1674(24) 0.0147(37) 0.066(2) H5A 1 0.3571(35) 0.0587(25) 0.4374(39) 0.066(2) H5B 1 0.4696(37) 0.1236(24) 0.5101(37) 0.066(2) H7A 1 0.1933(35) 0.3162(26) 0.5747(37) 0.066(2) H7B 1 0.2725(36) 0.2581(23) 0.6727(39) 0.066(2) H13 1 -0.2713(36) 0.2439(24) 0.1255(37) 0.066(2) H14 1 -0.3175(36) 0.0957(24) 0.1294(37) 0.066(2) H15 1 -0.1550(35) 0.0003(25) 0.1897(37) 0.066(2) H43 1 0.7237(35) 0.2662(24) 0.3669(38) 0.066(2) H44 1 0.8274(36) 0.3444(23) 0.5786(37) 0.066(2) H45 1 0.7106(35) 0.3934(24) 0.6969(38) 0.066(2) _cod_database_code 2005552