#------------------------------------------------------------------------------ #$Date: 2008-02-14 22:25:51 +0200 (Thu, 14 Feb 2008) $ #$Revision: 119 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000531.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_4000531 _journal_name_full 'Chemistry of Materials' _journal_year 2005 ##; ## AIST, Tsukuba Central 4, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562, Japan ##; loop_ _publ_author_name ' Shin Mizukami ' ' Hirohiko Houjou ' ' Takeshi Sasaki ' ' Masatoshi Kanesato ' _chemical_name_systematic ; ? ; _chemical_name_common ; A dizinc complex of tBu-salen with methanol ; _chemical_formula_sum 'C49 H64 N4 O5 Zn2 ' _chemical_formula_moiety 'C49 H64 N4 O5 Zn2 ' _chemical_formula_weight 919.83 _chemical_melting_point ' not measured ' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 12.50(2) _cell_length_b 14.17(1) _cell_length_c 15.80(2) _cell_angle_alpha 62.01(9) _cell_angle_beta 82.3(1) _cell_angle_gamma 76.7(1) _cell_volume 2405.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 193.1 _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_meas ? _diffrn_measured_fraction_theta_max 0.9235 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9235 ##'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)' ## 'Larson (1970) Crystallographic Computing eq. 22' ##loop_ ## 'C' 'C' 0.003 0.002 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; ## 'H' 'H' 0.000 0.000 ##; ##International Tables for Crystallography ##(1992, Vol. C, Table 6.1.1.4) ##; ## 'N' 'N' 0.006 0.003 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; ## 'O' 'O' 0.011 0.006 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; ## 'Zn' 'Zn' 0.284 1.430 ##; ##International Tables for Crystallography ##(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ##; 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.16912(8) 0.17936(8) 0.35702(7) 0.0331(3) Uani 1.00 1 d . . . Zn2 Zn -0.02022(8) 0.48578(8) 0.26543(7) 0.0348(3) Uani 1.00 1 d . . . O1 O 0.2175(4) 0.0598(5) 0.4759(4) 0.036(2) Uani 1.00 1 d . . . O2 O 0.0472(6) 0.6034(5) 0.1741(5) 0.052(2) Uani 1.00 1 d . . . O3 O 0.2301(5) 0.1780(5) 0.2412(4) 0.042(2) Uani 1.00 1 d . . . O4 O -0.1686(5) 0.5168(5) 0.3090(4) 0.038(2) Uani 1.00 1 d . . . O5 O 0.1484(9) 0.3131(7) 0.6508(7) 0.098(4) Uani 1.00 1 d . . . N1 N 0.0085(7) 0.1891(5) 0.3885(6) 0.043(2) Uani 1.00 1 d . . . N2 N 0.0095(5) 0.3977(5) 0.1939(4) 0.028(2) Uani 1.00 1 d . . . N3 N 0.2430(5) 0.2964(5) 0.3464(4) 0.027(2) Uani 1.00 1 d . . . N4 N 0.0422(5) 0.4294(5) 0.3938(5) 0.030(2) Uani 1.00 1 d . . . C1 C -0.0789(8) 0.2495(8) 0.3184(7) 0.050(3) Uani 1.00 1 d . . . C2 C -0.0402(9) 0.3016(8) 0.2173(8) 0.056(3) Uani 1.00 1 d . . . C3 C 0.2346(8) 0.3242(7) 0.4268(7) 0.044(3) Uani 1.00 1 d . . . C4 C 0.1540(7) 0.4296(7) 0.4095(7) 0.040(3) Uani 1.00 1 d . . . C5 C -0.0196(8) 0.1388(7) 0.4747(7) 0.036(3) Uani 1.00 1 d . . . C6 C 0.0410(7) 0.0709(7) 0.5638(6) 0.034(3) Uani 1.00 1 d . . . C7 C 0.1600(6) 0.0388(6) 0.5568(5) 0.027(2) Uani 1.00 1 d . . . C8 C 0.2155(8) -0.0235(7) 0.6475(7) 0.040(3) Uani 1.00 1 d . . . C9 C 0.1524(8) -0.0494(7) 0.7318(7) 0.047(3) Uani 1.00 1 d . . . C10 C 0.0372(7) -0.0213(7) 0.7359(6) 0.037(2) Uani 1.00 1 d . . . C11 C -0.0156(8) 0.0389(8) 0.6518(8) 0.050(3) Uani 1.00 1 d . . . C12 C 0.3422(7) -0.0578(7) 0.6471(6) 0.044(3) Uani 1.00 1 d . . . C13 C 0.3963(7) 0.0415(8) 0.5914(7) 0.051(3) Uani 1.00 1 d . . . C14 C 0.3786(9) -0.1351(8) 0.6011(9) 0.070(4) Uani 1.00 1 d . . . C15 C 0.3844(9) -0.117(1) 0.7511(8) 0.082(4) Uani 1.00 1 d . . . C16 C 0.0740(6) 0.4300(6) 0.1163(5) 0.028(2) Uani 1.00 1 d . . . C17 C 0.1266(8) 0.5192(7) 0.0753(6) 0.038(3) Uani 1.00 1 d . . . C18 C 0.1115(7) 0.6005(7) 0.1064(6) 0.030(2) Uani 1.00 1 d . . . C19 C 0.1755(6) 0.6874(7) 0.0547(5) 0.028(2) Uani 1.00 1 d . . . C20 C 0.2480(7) 0.6854(7) -0.0208(5) 0.035(2) Uani 1.00 1 d . . . C21 C 0.2587(7) 0.6050(7) -0.0487(6) 0.034(2) Uani 1.00 1 d . . . C22 C 0.1989(7) 0.5227(7) -0.0011(6) 0.037(3) Uani 1.00 1 d . . . C23 C 0.1635(8) 0.7802(7) 0.0815(6) 0.037(3) Uani 1.00 1 d . . . C24 C 0.190(1) 0.7346(9) 0.1875(8) 0.076(4) Uani 1.00 1 d . . . C25 C 0.043(1) 0.8431(9) 0.066(1) 0.086(5) Uani 1.00 1 d . . . C26 C 0.2382(9) 0.8640(9) 0.0178(8) 0.063(4) Uani 1.00 1 d . . . C27 C 0.3142(6) 0.3362(7) 0.2754(6) 0.029(2) Uani 1.00 1 d . . . C28 C 0.3406(7) 0.3120(7) 0.1986(7) 0.041(3) Uani 1.00 1 d . . . C29 C 0.3031(6) 0.2332(6) 0.1839(6) 0.028(2) Uani 1.00 1 d . . . C30 C 0.3495(7) 0.2155(7) 0.1005(6) 0.034(2) Uani 1.00 1 d . . . C31 C 0.4236(7) 0.2764(7) 0.0399(6) 0.039(3) Uani 1.00 1 d . . . C32 C 0.4597(7) 0.3544(8) 0.0538(7) 0.042(3) Uani 1.00 1 d . . . C33 C 0.4173(7) 0.3702(7) 0.1336(6) 0.034(2) Uani 1.00 1 d . . . C34 C 0.3151(8) 0.1268(8) 0.0846(7) 0.047(3) Uani 1.00 1 d . . . C35 C 0.1915(8) 0.154(1) 0.0699(9) 0.064(4) Uani 1.00 1 d . . . C36 C 0.346(1) 0.0150(8) 0.1736(8) 0.069(4) Uani 1.00 1 d . . . C37 C 0.3731(9) 0.118(1) -0.0018(8) 0.066(4) Uani 1.00 1 d . . . C38 C -0.0197(7) 0.3945(7) 0.4694(6) 0.033(2) Uani 1.00 1 d . . . C39 C -0.1352(8) 0.3872(7) 0.4749(7) 0.039(3) Uani 1.00 1 d . . . C40 C -0.2048(7) 0.4506(6) 0.3921(5) 0.029(2) Uani 1.00 1 d . . . C41 C -0.3207(7) 0.4385(7) 0.4087(6) 0.035(3) Uani 1.00 1 d . . . C42 C -0.3530(9) 0.3648(8) 0.4978(8) 0.055(3) Uani 1.00 1 d . . . C43 C -0.2841(8) 0.3055(8) 0.5757(7) 0.048(3) Uani 1.00 1 d . . . C44 C -0.1769(8) 0.3206(7) 0.5617(6) 0.040(3) Uani 1.00 1 d . . . C45 C -0.3990(8) 0.5061(8) 0.3238(8) 0.049(3) Uani 1.00 1 d . . . C46 C -0.3577(8) 0.4813(8) 0.2379(6) 0.044(3) Uani 1.00 1 d . . . C47 C -0.4075(9) 0.6272(8) 0.2915(7) 0.054(3) Uani 1.00 1 d . . . C48 C -0.5139(8) 0.4793(9) 0.3525(8) 0.060(4) Uani 1.00 1 d . . . C49 C 0.176(1) 0.212(1) 0.718(1) 0.108(6) Uani 1.00 1 d . . . H1 H 0.4524(7) 0.2635(7) -0.0133(6) 0.046(3) Uiso 1.00 1 c . . . H2 H 0.5101(7) 0.3962(8) 0.0095(7) 0.047(3) Uiso 1.00 1 c . . . H3 H 0.4413(7) 0.4220(7) 0.1450(6) 0.040(3) Uiso 1.00 1 c . . . H4 H -0.1301(8) 0.2837(7) 0.6149(6) 0.047(3) Uiso 1.00 1 c . . . H5 H -0.3099(8) 0.2557(8) 0.6361(7) 0.055(4) Uiso 1.00 1 c . . . H6 H -0.4267(9) 0.3541(8) 0.5064(8) 0.073(4) Uiso 1.00 1 c . . . H7 H 0.2071(7) 0.4674(7) -0.0207(6) 0.045(3) Uiso 1.00 1 c . . . H8 H 0.3073(7) 0.6064(7) -0.1008(6) 0.041(3) Uiso 1.00 1 c . . . H9 H 0.2906(7) 0.7407(7) -0.0525(5) 0.037(3) Uiso 1.00 1 c . . . H10 H -0.0935(8) 0.0589(8) 0.6530(8) 0.063(4) Uiso 1.00 1 c . . . H11 H -0.0026(7) -0.0435(7) 0.7955(6) 0.041(3) Uiso 1.00 1 c . . . H12 H 0.1896(8) -0.0885(7) 0.7907(7) 0.055(4) Uiso 1.00 1 c . . . H13 H -0.0971(8) 0.1454(7) 0.4845(7) 0.044(3) Uiso 1.00 1 c . . . H14 H 0.0872(6) 0.3856(6) 0.0845(5) 0.034(3) Uiso 1.00 1 c . . . H15 H 0.3510(6) 0.3866(7) 0.2773(6) 0.035(3) Uiso 1.00 1 c . . . H16 H 0.0134(7) 0.3710(7) 0.5285(6) 0.040(3) Uiso 1.00 1 c . . . H17 H 0.2095(8) 0.2672(7) 0.4825(7) 0.055(4) Uiso 1.00 1 c . . . H18 H 0.3054(8) 0.3301(7) 0.4372(7) 0.056(4) Uiso 1.00 1 c . . . H19 H 0.1792(7) 0.4861(7) 0.3533(7) 0.051(3) Uiso 1.00 1 c . . . H20 H 0.1535(7) 0.4442(7) 0.4624(7) 0.051(3) Uiso 1.00 1 c . . . H21 H -0.1007(9) 0.3254(8) 0.1770(8) 0.071(4) Uiso 1.00 1 c . . . H22 H 0.0132(9) 0.2489(8) 0.2057(8) 0.071(4) Uiso 1.00 1 c . . . H23 H -0.1240(8) 0.2006(8) 0.3255(7) 0.065(4) Uiso 1.00 1 c . . . H24 H -0.1213(8) 0.3055(8) 0.3327(7) 0.065(4) Uiso 1.00 1 c . . . H25 H 0.4502(9) 0.099(1) 0.0069(8) 0.087(6) Uiso 1.00 1 c . . . H26 H 0.3501(9) 0.065(1) -0.0114(8) 0.087(6) Uiso 1.00 1 c . . . H27 H 0.3558(9) 0.187(1) -0.0562(8) 0.087(6) Uiso 1.00 1 c . . . H28 H 0.1748(8) 0.222(1) 0.0150(9) 0.092(6) Uiso 1.00 1 c . . . H29 H 0.1695(8) 0.100(1) 0.0604(9) 0.092(6) Uiso 1.00 1 c . . . H30 H 0.1532(8) 0.158(1) 0.1245(9) 0.092(6) Uiso 1.00 1 c . . . H31 H 0.309(1) 0.0188(8) 0.2287(8) 0.083(5) Uiso 1.00 1 c . . . H32 H 0.326(1) -0.0407(8) 0.1655(8) 0.083(5) Uiso 1.00 1 c . . . H33 H 0.423(1) -0.0008(8) 0.1815(8) 0.083(5) Uiso 1.00 1 c . . . H34 H -0.5422(8) 0.4941(9) 0.4048(8) 0.075(5) Uiso 1.00 1 c . . . H35 H -0.5611(8) 0.5223(9) 0.2999(8) 0.075(5) Uiso 1.00 1 c . . . H36 H -0.5096(8) 0.4044(9) 0.3710(8) 0.075(5) Uiso 1.00 1 c . . . H37 H -0.3552(8) 0.4066(8) 0.2569(6) 0.053(4) Uiso 1.00 1 c . . . H38 H -0.4062(8) 0.5250(8) 0.1863(6) 0.053(4) Uiso 1.00 1 c . . . H39 H -0.2861(8) 0.4973(8) 0.2179(6) 0.053(4) Uiso 1.00 1 c . . . H40 H -0.3367(9) 0.6455(8) 0.2731(7) 0.062(4) Uiso 1.00 1 c . . . H41 H -0.4545(9) 0.6682(8) 0.2384(7) 0.062(4) Uiso 1.00 1 c . . . H42 H -0.4372(9) 0.6434(8) 0.3428(7) 0.062(4) Uiso 1.00 1 c . . . H43 H 0.142(1) 0.6867(9) 0.2271(8) 0.099(6) Uiso 1.00 1 c . . . H44 H 0.264(1) 0.6958(9) 0.1967(8) 0.099(6) Uiso 1.00 1 c . . . H45 H 0.182(1) 0.7924(9) 0.2039(8) 0.099(6) Uiso 1.00 1 c . . . H46 H 0.033(1) 0.9011(9) 0.083(1) 0.110(6) Uiso 1.00 1 c . . . H47 H 0.025(1) 0.8716(9) 0.001(1) 0.110(6) Uiso 1.00 1 c . . . H48 H -0.004(1) 0.7939(9) 0.106(1) 0.110(6) Uiso 1.00 1 c . . . H49 H 0.3131(9) 0.8284(9) 0.0264(8) 0.082(5) Uiso 1.00 1 c . . . H50 H 0.2210(9) 0.8935(9) -0.0477(8) 0.082(5) Uiso 1.00 1 c . . . H51 H 0.2261(9) 0.9209(9) 0.0358(8) 0.082(5) Uiso 1.00 1 c . . . H52 H 0.3518(9) -0.179(1) 0.7873(8) 0.078(4) Uiso 1.00 1 c . . . H53 H 0.4621(9) -0.139(1) 0.7505(8) 0.078(4) Uiso 1.00 1 c . . . H54 H 0.3641(9) -0.069(1) 0.7795(8) 0.077(4) Uiso 1.00 1 c . . . H55 H 0.3457(9) -0.1974(8) 0.6355(9) 0.073(4) Uiso 1.00 1 c . . . H56 H 0.3560(9) -0.0980(8) 0.5366(9) 0.073(4) Uiso 1.00 1 c . . . H57 H 0.4564(9) -0.1571(8) 0.6024(9) 0.073(4) Uiso 1.00 1 c . . . H58 H 0.4740(7) 0.0191(8) 0.5928(7) 0.053(3) Uiso 1.00 1 c . . . H59 H 0.3738(7) 0.0780(8) 0.5269(7) 0.053(3) Uiso 1.00 1 c . . . H60 H 0.3745(7) 0.0895(8) 0.6197(7) 0.053(3) Uiso 1.00 1 c . . . H61 H 0.117(1) 0.175(1) 0.730(1) 0.132(8) Uiso 1.00 1 c . . . H62 H 0.240(1) 0.177(1) 0.697(1) 0.132(8) Uiso 1.00 1 c . . . H63 H 0.191(1) 0.212(1) 0.775(1) 0.132(8) Uiso 1.00 1 c . . . H64 H 0.139(6) 0.348(6) 0.697(5) 0.02(2) Uiso 1.00 1 c . . .