data_2013779
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m4
_journal_page_last  m6
_publ_section_title
;
trans-Dichloro-cis-bis(3,6-dimethylcarbazolyl)-cis-
bis(tetrahydrofuran)zirconium(IV) benzene sesquisolvate
;
loop_
_publ_author_name
  'Nygren, Cara L.'
  'Bragg, M. E. T.'
  'Turner, John F. C.'
_chemical_formula_moiety  'C36 H40 Cl2 N2 O2 Zr, 1.5C6 H6'
_chemical_formula_sum  'C45 H49 Cl2 N2 O2 Zr'
_chemical_formula_iupac  '[Zr Cl2 (C14 H12 N)2 (C4 H8 O)2], 1.5C6 H6'
_chemical_formula_weight  811.98
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.200(3)
_cell_length_b  17.594(5)
_cell_length_c  22.760(7)
_cell_angle_alpha  90.00
_cell_angle_beta  100.200(5)
_cell_angle_gamma  90.00
_cell_volume  4020(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.342
_diffrn_ambient_temperature  173(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
  C1 0.4659(2) 0.89192(12) 0.17262(10) 0.0214(4) Uani d . 1 . . C
  C2 0.3716(2) 0.91914(12) 0.12549(10) 0.0251(5) Uani d . 1 . . C
  H2 0.2882 0.9381 0.1321 0.030 Uiso calc R 1 . . H
  C3 0.4029(2) 0.91778(13) 0.06851(10) 0.0276(5) Uani d . 1 . . C
  H3 0.3394 0.9366 0.0362 0.033 Uiso calc R 1 . . H
  C4 0.5245(2) 0.88976(13) 0.05682(10) 0.0287(5) Uani d . 1 . . C
  C5 0.6154(2) 0.86063(13) 0.10413(10) 0.0271(5) Uani d . 1 . . C
  H5 0.6973 0.8400 0.0971 0.033 Uiso calc R 1 . . H
  C6 0.5870(2) 0.86146(12) 0.16182(10) 0.0233(5) Uani d . 1 . . C
  C7 0.6631(2) 0.83996(12) 0.21919(10) 0.0226(5) Uani d . 1 . . C
  C8 0.7902(2) 0.80943(13) 0.23657(11) 0.0262(5) Uani d . 1 . . C
  H8 0.8423 0.7965 0.2073 0.031 Uiso calc R 1 . . H
  C9 0.8402(2) 0.79805(13) 0.29644(11) 0.0277(5) Uani d . 1 . . C
  C10 0.7606(2) 0.81740(14) 0.33812(11) 0.0294(5) Uani d . 1 . . C
  H10 0.7950 0.8097 0.3793 0.035 Uiso calc R 1 . . H
  C11 0.6339(2) 0.84737(13) 0.32218(10) 0.0280(5) Uani d . 1 . . C
  H11 0.5817 0.8593 0.3516 0.034 Uiso calc R 1 . . H
  C12 0.5846(2) 0.85954(12) 0.26179(10) 0.0226(4) Uani d . 1 . . C
  C13 0.5543(3) 0.89104(15) -0.00555(11) 0.0361(6) Uani d . 1 . . C
  H13A 0.6485 0.9035 -0.0041 0.043 Uiso calc R 1 . . H
  H13B 0.4986 0.9295 -0.0292 0.043 Uiso calc R 1 . . H
  H13C 0.5353 0.8410 -0.0240 0.043 Uiso calc R 1 . . H
  C14 0.9791(2) 0.76743(14) 0.31718(12) 0.0328(6) Uani d . 1 . . C
  H14A 1.0052 0.7360 0.2856 0.039 Uiso calc R 1 . . H
  H14B 0.9806 0.7365 0.3531 0.039 Uiso calc R 1 . . H
  H14C 1.0416 0.8099 0.3263 0.039 Uiso calc R 1 . . H
  C15 0.3208(2) 0.84825(12) 0.40328(9) 0.0205(4) Uani d . 1 . . C
  C16 0.3361(2) 0.90844(13) 0.44364(10) 0.0243(5) Uani d . 1 . . C
  H16 0.3453 0.9591 0.4305 0.029 Uiso calc R 1 . . H
  C17 0.3378(2) 0.89278(13) 0.50352(10) 0.0279(5) Uani d . 1 . . C
  H17 0.3496 0.9336 0.5313 0.033 Uiso calc R 1 . . H
  C18 0.3226(2) 0.81894(14) 0.52464(10) 0.0282(5) Uani d . 1 . . C
  C19 0.3059(2) 0.75964(13) 0.48401(10) 0.0255(5) Uani d . 1 . . C
  H19 0.2946 0.7092 0.4973 0.031 Uiso calc R 1 . . H
  C20 0.3054(2) 0.77369(12) 0.42376(10) 0.0216(4) Uani d . 1 . . C
  C21 0.2932(2) 0.72475(12) 0.37210(9) 0.0212(4) Uani d . 1 . . C
  C22 0.2707(2) 0.64663(12) 0.36406(10) 0.0251(5) Uani d . 1 . . C
  H22 0.2631 0.6154 0.3973 0.030 Uiso calc R 1 . . H
  C23 0.2593(2) 0.61472(12) 0.30770(11) 0.0259(5) Uani d . 1 . . C
  C24 0.2747(2) 0.66227(12) 0.26004(10) 0.0250(5) Uani d . 1 . . C
  H24 0.2694 0.6404 0.2215 0.030 Uiso calc R 1 . . H
  C25 0.2973(2) 0.73980(12) 0.26656(10) 0.0227(5) Uani d . 1 . . C
  H25 0.3080 0.7704 0.2334 0.027 Uiso calc R 1 . . H
  C26 0.3040(2) 0.77174(12) 0.32332(9) 0.0201(4) Uani d . 1 . . C
  C27 0.3247(3) 0.80463(16) 0.59030(11) 0.0422(7) Uani d . 1 . . C
  H27A 0.2368 0.8159 0.5999 0.051 Uiso calc R 1 . . H
  H27B 0.3916 0.8374 0.6140 0.051 Uiso calc R 1 . . H
  H27C 0.3469 0.7513 0.5995 0.051 Uiso calc R 1 . . H
  C28 0.2318(3) 0.53096(13) 0.29798(12) 0.0369(6) Uani d . 1 . . C
  H28A 0.2784 0.5023 0.3324 0.044 Uiso calc R 1 . . H
  H28B 0.2634 0.5144 0.2618 0.044 Uiso calc R 1 . . H
  H28C 0.1358 0.5217 0.2934 0.044 Uiso calc R 1 . . H
  C29 0.1924(2) 1.08382(15) 0.18600(12) 0.0339(6) Uani d . 1 . . C
  H29A 0.1592 1.1250 0.2091 0.041 Uiso calc R 1 . . H
  H29B 0.1191 1.0473 0.1730 0.041 Uiso calc R 1 . . H
  C30 0.2444(3) 1.11541(15) 0.13323(12) 0.0367(6) Uani d . 1 . . C
  H30A 0.1967 1.1626 0.1185 0.044 Uiso calc R 1 . . H
  H30B 0.2348 1.0780 0.1003 0.044 Uiso calc R 1 . . H
  C31 0.3895(3) 1.1313(2) 0.15750(16) 0.0671(11) Uani d . 1 . . C
  H31A 0.4455 1.1144 0.1286 0.081 Uiso calc R 1 . . H
  H31B 0.4035 1.1865 0.1645 0.081 Uiso calc R 1 . . H
  C32 0.4255(3) 1.08971(16) 0.21354(12) 0.0393(6) Uani d . 1 . . C
  H32A 0.4513 1.1255 0.2472 0.047 Uiso calc R 1 . . H
  H32B 0.5015 1.0553 0.2117 0.047 Uiso calc R 1 . . H
  C33 0.1831(3) 1.08688(14) 0.34367(12) 0.0337(6) Uani d . 1 . . C
  H33A 0.2282 1.1177 0.3168 0.040 Uiso calc R 1 . . H
  H33B 0.2328 1.0917 0.3850 0.040 Uiso calc R 1 . . H
  C34 0.0398(3) 1.11117(16) 0.33974(13) 0.0438(7) Uani d . 1 . . C
  H34A -0.0017 1.1235 0.2981 0.053 Uiso calc R 1 . . H
  H34B 0.0324 1.1557 0.3655 0.053 Uiso calc R 1 . . H
  C35 -0.0231(3) 1.04095(16) 0.36210(13) 0.0428(7) Uani d . 1 . . C
  H35A -0.0080 1.0398 0.4063 0.051 Uiso calc R 1 . . H
  H35B -0.1201 1.0394 0.3467 0.051 Uiso calc R 1 . . H
  C36 0.0471(2) 0.97537(15) 0.33771(12) 0.0333(5) Uani d . 1 . . C
  H36A 0.0653 0.9340 0.3675 0.040 Uiso calc R 1 . . H
  H36B -0.0080 0.9549 0.3009 0.040 Uiso calc R 1 . . H
  C37 0.1585(3) 0.41791(17) 0.02178(13) 0.0465(7) Uani d . 1 . . C
  H37 0.1521 0.4700 0.0318 0.056 Uiso calc R 1 . . H
  C38 0.0462(3) 0.37257(18) 0.01387(13) 0.0468(7) Uani d . 1 . . C
  H38 -0.0372 0.3935 0.0185 0.056 Uiso calc R 1 . . H
  C39 0.0552(3) 0.29698(18) -0.00076(13) 0.0476(7) Uani d . 1 . . C
  H39 -0.0219 0.2657 -0.0061 0.057 Uiso calc R 1 . . H
  C40 0.1761(3) 0.26690(18) -0.00755(13) 0.0501(7) Uani d . 1 . . C
  H40 0.1825 0.2148 -0.0177 0.060 Uiso calc R 1 . . H
  C41 0.2885(3) 0.31253(18) 0.00043(13) 0.0483(7) Uani d . 1 . . C
  H41 0.3720 0.2917 -0.0043 0.058 Uiso calc R 1 . . H
  C42 0.2794(3) 0.38791(17) 0.01514(13) 0.0431(7) Uani d . 1 . . C
  H42 0.3565 0.4192 0.0207 0.052 Uiso calc R 1 . . H
  C43 1.0435(3) 0.5026(3) 0.44678(16) 0.0689(11) Uani d . 1 . . C
  H43 1.0736 0.5044 0.4096 0.083 Uiso calc R 1 . . H
  C44 0.9926(3) 0.4360(2) 0.46506(18) 0.0689(10) Uani d . 1 . . C
  H44 0.9878 0.3919 0.4408 0.083 Uiso calc R 1 . . H
  C45 0.9491(3) 0.4339(2) 0.51847(19) 0.0704(10) Uani d . 1 . . C
  H45 0.9136 0.3881 0.5314 0.084 Uiso calc R 1 . . H
  Cl1 0.12403(5) 0.89868(3) 0.21157(2) 0.02728(13) Uani d . 1 . . Cl
  Cl2 0.48740(6) 1.01537(3) 0.34798(3) 0.03082(13) Uani d . 1 . . Cl
  N1 0.46165(17) 0.89218(10) 0.23456(8) 0.0214(4) Uani d . 1 . . N
  N2 0.31897(17) 0.84922(10) 0.34076(8) 0.0203(4) Uani d . 1 . . N
  O1 0.30721(14) 1.04568(8) 0.22171(7) 0.0256(3) Uani d . 1 . . O
  O2 0.17284(15) 1.00721(9) 0.32473(7) 0.0273(3) Uani d . 1 . . O
  Zr1 0.321098(19) 0.941763(11) 0.281043(9) 0.01926(6) Uani d . 1 . . Zr
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
  C1 0.0220(11) 0.0201(10) 0.0222(11) -0.0017(8) 0.0044(9) 0.0002(8)
  C2 0.0243(11) 0.0255(11) 0.0245(12) 0.0019(9) 0.0019(9) 0.0003(9)
  C3 0.0309(12) 0.0272(12) 0.0225(12) -0.0015(9) -0.0013(10) 0.0006(9)
  C4 0.0357(13) 0.0266(12) 0.0247(12) -0.0041(10) 0.0075(10) -0.0027(9)
  C5 0.0262(12) 0.0307(12) 0.0259(12) -0.0011(9) 0.0086(10) -0.0037(10)
  C6 0.0218(11) 0.0221(11) 0.0257(12) -0.0017(8) 0.0039(9) -0.0014(9)
  C7 0.0205(11) 0.0222(10) 0.0257(11) -0.0014(8) 0.0055(9) -0.0026(9)
  C8 0.0210(11) 0.0277(12) 0.0311(12) 0.0005(9) 0.0080(9) -0.0010(10)
  C9 0.0190(11) 0.0272(12) 0.0358(13) -0.0002(9) 0.0014(10) 0.0013(10)
  C10 0.0236(12) 0.0380(13) 0.0249(12) 0.0053(10) -0.0002(9) 0.0039(10)
  C11 0.0226(11) 0.0374(13) 0.0244(12) 0.0046(10) 0.0055(9) 0.0025(10)
  C12 0.0183(10) 0.0232(11) 0.0264(12) 0.0006(8) 0.0039(9) 0.0014(9)
  C13 0.0433(15) 0.0420(15) 0.0238(13) 0.0006(12) 0.0082(11) 0.0019(11)
  C14 0.0209(12) 0.0348(13) 0.0415(15) 0.0021(10) 0.0024(10) 0.0010(11)
  C15 0.0159(10) 0.0258(11) 0.0195(11) 0.0043(8) 0.0024(8) 0.0037(8)
  C16 0.0252(11) 0.0222(11) 0.0249(12) 0.0024(9) 0.0027(9) -0.0005(9)
  C17 0.0307(12) 0.0296(12) 0.0232(12) 0.0029(10) 0.0044(10) -0.0041(9)
  C18 0.0284(12) 0.0337(13) 0.0227(12) 0.0038(10) 0.0050(10) 0.0031(10)
  C19 0.0269(12) 0.0245(11) 0.0251(12) 0.0016(9) 0.0043(9) 0.0052(9)
  C20 0.0169(10) 0.0250(11) 0.0225(11) 0.0027(8) 0.0021(8) 0.0012(9)
  C21 0.0157(10) 0.0247(11) 0.0229(11) 0.0031(8) 0.0021(8) 0.0014(9)
  C22 0.0224(11) 0.0240(11) 0.0282(12) 0.0006(9) 0.0030(9) 0.0040(9)
  C23 0.0209(11) 0.0226(11) 0.0332(13) 0.0010(9) 0.0022(9) -0.0006(10)
  C24 0.0220(11) 0.0273(11) 0.0248(12) 0.0015(9) 0.0016(9) -0.0057(9)
  C25 0.0193(11) 0.0254(11) 0.0233(11) 0.0026(8) 0.0037(9) 0.0014(9)
  C26 0.0149(10) 0.0221(10) 0.0229(11) 0.0027(8) 0.0024(8) 0.0003(9)
  C27 0.0611(18) 0.0423(15) 0.0235(13) -0.0036(13) 0.0090(12) 0.0013(11)
  C28 0.0442(15) 0.0246(12) 0.0413(15) -0.0023(11) 0.0061(12) -0.0040(11)
  C29 0.0248(12) 0.0373(13) 0.0386(14) 0.0075(10) 0.0031(11) 0.0148(11)
  C30 0.0373(14) 0.0364(14) 0.0361(14) 0.0039(11) 0.0060(11) 0.0119(11)
  C31 0.0372(16) 0.088(3) 0.073(2) -0.0141(16) 0.0012(16) 0.051(2)
  C32 0.0313(13) 0.0438(15) 0.0417(15) -0.0153(11) 0.0038(11) 0.0121(12)
  C33 0.0402(14) 0.0283(12) 0.0329(13) 0.0035(10) 0.0070(11) -0.0067(10)
  C34 0.0448(16) 0.0405(15) 0.0483(17) 0.0134(12) 0.0143(13) -0.0057(13)
  C35 0.0374(15) 0.0528(17) 0.0417(16) 0.0088(12) 0.0166(12) -0.0041(13)
  C36 0.0257(12) 0.0387(14) 0.0380(14) 0.0026(10) 0.0126(11) 0.0028(11)
  C37 0.0533(18) 0.0428(16) 0.0448(17) 0.0076(13) 0.0131(14) 0.0043(13)
  C38 0.0357(15) 0.066(2) 0.0393(16) 0.0151(14) 0.0075(12) 0.0078(14)
  C39 0.0393(16) 0.064(2) 0.0387(16) -0.0057(14) 0.0034(13) -0.0033(14)
  C40 0.0544(19) 0.0488(17) 0.0486(18) 0.0001(14) 0.0134(15) -0.0085(14)
  C41 0.0395(16) 0.0604(19) 0.0482(18) 0.0111(14) 0.0161(13) 0.0065(15)
  C42 0.0395(15) 0.0484(17) 0.0418(16) -0.0012(13) 0.0081(12) 0.0092(13)
  C43 0.047(2) 0.108(3) 0.050(2) 0.010(2) 0.0056(16) 0.016(2)
  C44 0.050(2) 0.084(3) 0.066(2) 0.0049(19) -0.0075(18) -0.010(2)
  C45 0.049(2) 0.080(3) 0.078(3) -0.0065(18) 0.0012(19) 0.016(2)
  Cl1 0.0217(3) 0.0323(3) 0.0266(3) -0.0023(2) 0.0007(2) 0.0017(2)
  Cl2 0.0288(3) 0.0331(3) 0.0285(3) -0.0054(2) -0.0007(2) -0.0019(2)
  N1 0.0195(9) 0.0238(9) 0.0207(9) 0.0022(7) 0.0028(7) 0.0017(7)
  N2 0.0203(9) 0.0216(9) 0.0189(9) 0.0016(7) 0.0029(7) 0.0000(7)
  O1 0.0201(8) 0.0269(8) 0.0299(9) -0.0007(6) 0.0046(6) 0.0072(7)
  O2 0.0263(8) 0.0257(8) 0.0312(9) 0.0023(6) 0.0086(7) -0.0018(7)
  Zr1 0.01721(11) 0.02080(11) 0.01970(11) 0.00123(8) 0.00307(8) 0.00188(8)
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
  C1 C2 . 1.393(3) ?
  C1 C6 . 1.407(3) ?
  C1 N1 . 1.418(3) ?
  C2 C3 . 1.389(3) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.404(3) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.388(3) ?
  C4 C13 . 1.504(3) ?
  C5 C6 . 1.394(3) ?
  C5 H5 . 0.9500 ?
  C6 C7 . 1.446(3) ?
  C7 C8 . 1.394(3) ?
  C7 C12 . 1.405(3) ?
  C8 C9 . 1.382(3) ?
  C8 H8 . 0.9500 ?
  C9 C10 . 1.395(3) ?
  C9 C14 . 1.512(3) ?
  C10 C11 . 1.384(3) ?
  C10 H10 . 0.9500 ?
  C11 C12 . 1.394(3) ?
  C11 H11 . 0.9500 ?
  C12 N1 . 1.419(3) ?
  C13 H13A . 0.9800 ?
  C13 H13B . 0.9800 ?
  C13 H13C . 0.9800 ?
  C14 H14A . 0.9800 ?
  C14 H14B . 0.9800 ?
  C14 H14C . 0.9800 ?
  C15 C16 . 1.392(3) ?
  C15 C20 . 1.410(3) ?
  C15 N2 . 1.420(3) ?
  C16 C17 . 1.388(3) ?
  C16 H16 . 0.9500 ?
  C17 C18 . 1.403(3) ?
  C17 H17 . 0.9500 ?
  C18 C19 . 1.385(3) ?
  C18 C27 . 1.512(3) ?
  C19 C20 . 1.392(3) ?
  C19 H19 . 0.9500 ?
  C20 C21 . 1.445(3) ?
  C21 C22 . 1.400(3) ?
  C21 C26 . 1.404(3) ?
  C22 C23 . 1.386(3) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.401(3) ?
  C23 C28 . 1.509(3) ?
  C24 C25 . 1.387(3) ?
  C24 H24 . 0.9500 ?
  C25 C26 . 1.399(3) ?
  C25 H25 . 0.9500 ?
  C26 N2 . 1.420(3) ?
  C27 H27A . 0.9800 ?
  C27 H27B . 0.9800 ?
  C27 H27C . 0.9800 ?
  C28 H28A . 0.9800 ?
  C28 H28B . 0.9800 ?
  C28 H28C . 0.9800 ?
  C29 O1 . 1.465(3) ?
  C29 C30 . 1.503(3) ?
  C29 H29A . 0.9900 ?
  C29 H29B . 0.9900 ?
  C30 C31 . 1.511(4) ?
  C30 H30A . 0.9900 ?
  C30 H30B . 0.9900 ?
  C31 C32 . 1.460(4) ?
  C31 H31A . 0.9900 ?
  C31 H31B . 0.9900 ?
  C32 O1 . 1.473(3) ?
  C32 H32A . 0.9900 ?
  C32 H32B . 0.9900 ?
  C33 O2 . 1.465(3) ?
  C33 C34 . 1.511(4) ?
  C33 H33A . 0.9900 ?
  C33 H33B . 0.9900 ?
  C34 C35 . 1.521(4) ?
  C34 H34A . 0.9900 ?
  C34 H34B . 0.9900 ?
  C35 C36 . 1.514(3) ?
  C35 H35A . 0.9900 ?
  C35 H35B . 0.9900 ?
  C36 O2 . 1.477(3) ?
  C36 H36A . 0.9900 ?
  C36 H36B . 0.9900 ?
  C37 C42 . 1.374(4) ?
  C37 C38 . 1.381(4) ?
  C37 H37 . 0.9500 ?
  C38 C39 . 1.378(4) ?
  C38 H38 . 0.9500 ?
  C39 C40 . 1.376(4) ?
  C39 H39 . 0.9500 ?
  C40 C41 . 1.385(4) ?
  C40 H40 . 0.9500 ?
  C41 C42 . 1.375(4) ?
  C41 H41 . 0.9500 ?
  C42 H42 . 0.9500 ?
  C43 C45 3_766 1.364(6) ?
  C43 C44 . 1.375(5) ?
  C43 H43 . 0.9500 ?
  C44 C45 . 1.366(5) ?
  C44 H44 . 0.9500 ?
  C45 C43 3_766 1.364(6) ?
  C45 H45 . 0.9500 ?
  Cl1 Zr1 . 2.4473(7) yes
  Cl2 Zr1 . 2.4413(7) yes
  N1 Zr1 . 2.1148(18) yes
  N2 Zr1 . 2.1236(18) yes
  O1 Zr1 . 2.2624(15) yes
  O2 Zr1 . 2.2659(15) yes