data_2009815
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  896
_journal_page_last  898
_publ_section_title
;
A Tetrahedral Titanium(IV) Amido Aryloxide Compound
 [Ti()C~6~H~3~Bu^t^~2~-2,6)~2~(NMe~2~)~2~]
;
loop_
_publ_author_name
  'Visciglio, V. M.'
  'Fanwick, P. E.'
  'Rothwell, I. P.'
_chemical_formula_sum  'C32 H54 N2 O2 Ti1'
_chemical_formula_weight  546.70
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  15.318(8)
_cell_length_b  11.906(2)
_cell_length_c  19.163(9)
_cell_angle_alpha  90.
_cell_angle_beta  111.30(2)
_cell_angle_gamma  90.
_cell_volume  3256(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  201
_exptl_crystal_density_diffrn  1.115
_refine_ls_R_factor_obs  0.056
_refine_ls_wR_factor_obs  0.074
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Ti(1) .54253(4) .05321(5) .74536(3)
  O(1) .5604(2) .1989(2) .77350(10)
  O(2) .4197(2) .0189(2) .69320(10)
  N(3) .6429(2) .0344(3) .7111(2)
  N(4) .5749(2) -.0606(3) .8188(2)
  C(11) .5694(2) .3099(3) .7923(2)
  C(12) .5368(2) .3929(3) .7367(2)
  C(13) .5439(3) .5035(3) .7607(2)
  C(14) .5813(3) .5325(3) .8350(2)
  C(15) .6163(3) .4506(4) .8881(2)
  C(16) .6133(3) .3384(3) .8692(2)
  C(21) .3281(2) -.0150(3) .6587(2)
  C(22) .3071(3) -.0960(3) .6019(2)
  C(23) .2130(3) -.1288(3) .5690(2)
  C(24) .1450(3) -.0861(4) .5914(2)
  C(25) .1672(3) -.0077(4) .6471(2)
  C(26) .2581(2) .0316(3) .6826(2)
  C(31) .6716(3) -.0730(4) .6886(3)
  C(32) .7046(3) .1231(4) .7034(2)
  C(41) .5090(4) -.1249(4) .8417(3)
  C(42) .6704(3) -.0928(4) .8659(3)
  C(121) .4970(3) .3780(3) .6502(2)
  C(122) .4804(3) .2588(3) .6193(2)
  C(123) .5671(3) .4316(4) .6192(2)
  C(124) .4026(3) .4398(4) .6171(3)
  C(161) .6601(3) .2511(4) .9297(2)
  C(162) .7363(3) .1897(4) .9117(3)
  C(163) .5877(4) .1695(4) .9390(2)
  C(164) .7081(5) .3061(5) 1.0070(3)
  C(221) .3808(3) -.1490(3) .5758(2)
  C(222) .4517(3) -.2151(3) .6393(2)
  C(223) .4302(3) -.0599(4) .5453(2)
  C(224) .3378(3) -.2335(4) .5116(2)
  C(261) .2749(3) .1213(3) .7439(2)
  C(262) .1844(4) .1643(6) .7495(4)
  C(263) .3373(5) .0771(6) .8192(3)
  C(264) .3196(4) .2250(4) .7251(3)
  H131 .522 .561 .723
  H141 .582 .610 .851
  H151 .645 .471 .940
  H231 .197 -.184 .529
  H241 .080 -.110 .568
  H251 .119 .023 .663
  H311 .737 -.083 .713
  H312 .655 -.075 .636
  H313 .640 -.134 .703
  H321 .768 .106 .732
  H322 .689 .193 .721
  H323 .698 .133 .652
  H411 .516 -.107 .892
  H412 .520 -.203 .839
  H413 .446 -.109 .810
  H421 .715 -.054 .850
  H422 .680 -.172 .862
  H423 .683 -.075 .917
  H1211 .435 .222 .636
  H1222 .536 .217 .636
  H1223 .455 .260 .566
  H1231 .577 .509 .634
  H1232 .546 .426 .567
  H1233 .627 .395 .641
  H1241 .412 .517 .628
  H1242 .360 .410 .638
  H1243 .378 .429 .564
  H1621 .711 .156 .863
  H1622 .764 .133 .947
  H1623 .785 .241 .912
  H1631 .617 .116 .977
  H1632 .555 .131 .894
  H1633 .542 .210 .953
  H1641 .664 .338 1.025
  H1642 .750 .364 1.005
  H1643 .745 .252 1.043
  H2221 .421 -.277 .654
  H222 .480 -.169 .683
  H2223 .500 -.246 .625
  H2231 .457 -.003 .582
  H2232 .387 -.025 .502
  H2233 .480 -.093 .533
  H2241 .385 -.264 .496
  H2242 .292 -.197 .470
  H2243 .308 -.293 .527
  H2621 .195 .232 .777
  H2622 .161 .109 .776
  H2623 .138 .174 .702
  H2631 .337 .126 .858
  H2632 .402 .073 .821
  H2633 .319 .005 .828
  H2641 .335 .279 .765
  H2642 .277 .261 .681
  H2643 .375 .207 .716
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Ti(1) O(1) 1.808(2) yes
  Ti(1) O(2) 1.828(2) yes
  Ti(1) N(3) 1.892(3) yes
  Ti(1) N(4) 1.885(3) yes
  O(1) C(11) 1.363(4) no
  C(11) C(12) 1.406(5) no
  C(11) C(16) 1.420(5) no
  C(12) C(13) 1.386(6) no
  C(12) C(121) 1.555(5) no
  C(13) C(14) 1.371(6) no
  C(14) C(15) 1.371(6) no
  C(15) C(16) 1.380(6) no
  C(16) C(161) 1.528(6) no
  C(21) C(22) 1.401(5) no
  C(21) C(26) 1.423(5) no
  C(22) C(23) 1.403(6) no
  C(22) C(221) 1.528(6) no
  C(23) C(24) 1.361(6) no
  C(24) C(25) 1.365(6) no
  O(2) C(21) 1.377(4) no
  N(3) C(31) 1.467(6) no
  N(3) C(32) 1.460(6) no
  N(4) C(41) 1.456(6) no
  N(4) C(42) 1.463(6) no
  C(25) C(26) 1.391(6) no
  C(26) C(261) 1.538(6) no
  C(121) C(122) 1.522(6) no
  C(121) C(123) 1.542(6) no
  C(121) C(124) 1.539(6) no
  C(161) C(162) 1.519(7) no
  C(161) C(163) 1.533(7) no
  C(161) C(164) 1.541(6) no
  C(221) C(222) 1.523(6) no