#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300286.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_4300286
loop_
_publ_author_name
'Fortner, Kevin C.'
'Bigi, Julian P.'
'Brown, Seth N.'
_publ_section_title
;
 Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide)
 Ligand: Synthesis, Structure, and Dynamics
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2803
_journal_page_last               2814
_journal_paper_doi               10.1021/ic048403d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[N(CH2C6H2-t-Bu2O)3]Ti(hq) . CH3CN . 0.5 C6H6'
_chemical_formula_sum            'C59 H78 N3 O4 Ti'
_chemical_formula_weight         941.14
_chemical_name_common
'[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](8-oxyquinol'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.1100(10)
_cell_angle_beta                 69.2120(10)
_cell_angle_gamma                65.4030(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6377(8)
_cell_length_b                   14.5709(9)
_cell_length_c                   16.8667(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2640.1(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.184
_refine_ls_R_factor_obs          0.0475
_refine_ls_wR_factor_obs         0.1054
_cod_duplicate_entry             4300816
_cod_data_source_file            4300286.cif
_cod_data_source_block           4300286
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-11641/cifs/4300286.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4300286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti Ti 0.94809(4) 0.71436(3) 0.21852(3) 0.01432(12) Uani 1 d . .
O1 O 0.83030(14) 0.68007(12) 0.31170(10) 0.0164(4) Uani 1 d . .
O2 O 0.95246(14) 0.80658(12) 0.27827(10) 0.0164(4) Uani 1 d . .
O3 O 1.02030(14) 0.75157(12) 0.10840(10) 0.0154(4) Uani 1 d . .
O4 O 1.09969(14) 0.60550(12) 0.21874(10) 0.0166(4) Uani 1 d . .
N N 0.7799(2) 0.83861(14) 0.19377(12) 0.0139(4) Uani 1 d . .
N1 N 0.9510(2) 0.58120(14) 0.15424(12) 0.0159(5) Uani 1 d . .
C1 C 0.8703(2) 0.5611(2) 0.13432(15) 0.0185(6) Uani 1 d . .
H1 H 0.7889(2) 0.6108(2) 0.14563(15) 0.022 Uiso 1 calc R .
C2 C 0.8992(2) 0.4698(2) 0.0973(2) 0.0199(6) Uani 1 d . .
H2 H 0.8369(2) 0.4575(2) 0.0873(2) 0.024 Uiso 1 calc R .
C3 C 1.0161(2) 0.3997(2) 0.0759(2) 0.0200(6) Uani 1 d . .
H3 H 1.0366(2) 0.3389(2) 0.0492(2) 0.024 Uiso 1 calc R .
C4 C 1.1075(2) 0.4173(2) 0.09362(15) 0.0170(5) Uani 1 d . .
C5 C 1.2322(2) 0.3503(2) 0.0740(2) 0.0219(6) Uani 1 d . .
H5 H 1.2618(2) 0.2906(2) 0.0429(2) 0.026 Uiso 1 calc R .
C6 C 1.3098(2) 0.3721(2) 0.1001(2) 0.0235(6) Uani 1 d . .
H6 H 1.3942(2) 0.3280(2) 0.0848(2) 0.028 Uiso 1 calc R .
C7 C 1.2687(2) 0.4577(2) 0.1490(2) 0.0218(6) Uani 1 d . .
H7 H 1.3243(2) 0.4692(2) 0.1682(2) 0.026 Uiso 1 calc R .
C8 C 1.1481(2) 0.5247(2) 0.16905(15) 0.0167(5) Uani 1 d . .
C9 C 1.0681(2) 0.5078(2) 0.13673(14) 0.0160(5) Uani 1 d . .
C10 C 0.6615(2) 0.8414(2) 0.25911(15) 0.0160(5) Uani 1 d . .
H10A H 0.6546(2) 0.8652(2) 0.31332(15) 0.019 Uiso 1 calc R .
H10B H 0.5921(2) 0.8909(2) 0.24084(15) 0.019 Uiso 1 calc R .
C11 C 0.7329(2) 0.6641(2) 0.30901(14) 0.0150(5) Uani 1 d . .
C12 C 0.6503(2) 0.7413(2) 0.27388(14) 0.0165(5) Uani 1 d . .
C13 C 0.5592(2) 0.7259(2) 0.25695(15) 0.0170(5) Uani 1 d . .
H13 H 0.5049(2) 0.7787(2) 0.23211(15) 0.020 Uiso 1 calc R .
C14 C 0.5465(2) 0.6340(2) 0.27597(15) 0.0188(6) Uani 1 d . .
C15 C 0.6224(2) 0.5624(2) 0.31856(15) 0.0189(6) Uani 1 d . .
H15 H 0.6102(2) 0.5013(2) 0.33571(15) 0.023 Uiso 1 calc R .
C16 C 0.7151(2) 0.5740(2) 0.33785(15) 0.0178(6) Uani 1 d . .
C20 C 0.7892(2) 0.9377(2) 0.19705(14) 0.0150(5) Uani 1 d . .
H20A H 0.8680(2) 0.9366(2) 0.15543(14) 0.018 Uiso 1 calc R .
H20B H 0.7217(2) 0.9928(2) 0.18042(14) 0.018 Uiso 1 calc R .
C21 C 0.8663(2) 0.8918(2) 0.32191(15) 0.0155(5) Uani 1 d . .
C22 C 0.7821(2) 0.9595(2) 0.28361(15) 0.0151(5) Uani 1 d . .
C23 C 0.6907(2) 1.0473(2) 0.3260(2) 0.0173(5) Uani 1 d . .
H23 H 0.6320(2) 1.0923(2) 0.3003(2) 0.021 Uiso 1 calc R .
C24 C 0.6842(2) 1.0701(2) 0.40541(15) 0.0176(6) Uani 1 d . .
C25 C 0.7692(2) 1.0005(2) 0.4415(2) 0.0188(6) Uani 1 d . .
H25 H 0.7648(2) 1.0154(2) 0.4958(2) 0.023 Uiso 1 calc R .
C26 C 0.8611(2) 0.9098(2) 0.40348(15) 0.0174(5) Uani 1 d . .
C30 C 0.7717(2) 0.8308(2) 0.10868(14) 0.0160(5) Uani 1 d . .
H30A H 0.6967(2) 0.8875(2) 0.10282(14) 0.019 Uiso 1 calc R .
H30B H 0.7610(2) 0.7675(2) 0.10779(14) 0.019 Uiso 1 calc R .
C31 C 0.9995(2) 0.7910(2) 0.03477(15) 0.0147(5) Uani 1 d . .
C32 C 0.8790(2) 0.8320(2) 0.03223(15) 0.0151(5) Uani 1 d . .
C33 C 0.8574(2) 0.8686(2) -0.04418(15) 0.0164(5) Uani 1 d . .
H33 H 0.7751(2) 0.8982(2) -0.04492(15) 0.020 Uiso 1 calc R .
C34 C 0.9527(2) 0.8631(2) -0.11958(15) 0.0164(5) Uani 1 d . .
C35 C 1.0710(2) 0.8265(2) -0.1138(2) 0.0167(5) Uani 1 d . .
H35 H 1.1368(2) 0.8252(2) -0.1642(2) 0.020 Uiso 1 calc R .
C36 C 1.0986(2) 0.7917(2) -0.03875(15) 0.0155(5) Uani 1 d . .
C100 C 0.4582(2) 0.6082(2) 0.2486(2) 0.0216(6) Uani 1 d . .
C101 C 0.5373(3) 0.5271(2) 0.1796(2) 0.0414(8) Uani 1 d . .
H10C H 0.5925(3) 0.4680(2) 0.2022(2) 0.062 Uiso 1 calc R .
H10D H 0.5860(3) 0.5543(2) 0.1306(2) 0.062 Uiso 1 calc R .
H10E H 0.4837(3) 0.5073(2) 0.1620(2) 0.062 Uiso 1 calc R .
C102 C 0.3783(3) 0.5673(2) 0.3240(2) 0.0314(7) Uani 1 d . .
H10F H 0.4313(3) 0.5087(2) 0.3486(2) 0.047 Uiso 1 calc R .
H10G H 0.3267(3) 0.5470(2) 0.3047(2) 0.047 Uiso 1 calc R .
H10H H 0.3259(3) 0.6199(2) 0.3670(2) 0.047 Uiso 1 calc R .
C103 C 0.3741(3) 0.6984(2) 0.2119(2) 0.0318(7) Uani 1 d . .
H10I H 0.4237(3) 0.7256(2) 0.1635(2) 0.048 Uiso 1 calc R .
H10J H 0.3217(3) 0.7504(2) 0.2554(2) 0.048 Uiso 1 calc R .
H10K H 0.3225(3) 0.6775(2) 0.1931(2) 0.048 Uiso 1 calc R .
C110 C 0.7910(2) 0.4944(2) 0.3888(2) 0.0203(6) Uani 1 d . .
C111 C 0.7448(3) 0.4088(2) 0.4212(2) 0.0267(6) Uani 1 d . .
H11A H 0.7956(3) 0.3597(2) 0.4532(2) 0.040 Uiso 1 calc R .
H11B H 0.7505(3) 0.3753(2) 0.3728(2) 0.040 Uiso 1 calc R .
H11C H 0.6591(3) 0.4369(2) 0.4580(2) 0.040 Uiso 1 calc R .
C112 C 0.9270(2) 0.4461(2) 0.3344(2) 0.0237(6) Uani 1 d . .
H11D H 0.9734(2) 0.3958(2) 0.3683(2) 0.036 Uiso 1 calc R .
H11E H 0.9604(2) 0.4985(2) 0.3150(2) 0.036 Uiso 1 calc R .
H11F H 0.9338(2) 0.4134(2) 0.2852(2) 0.036 Uiso 1 calc R .
C113 C 0.7817(2) 0.5438(2) 0.4667(2) 0.0231(6) Uani 1 d . .
H11G H 0.8303(2) 0.4928(2) 0.4990(2) 0.035 Uiso 1 calc R .
H11H H 0.6955(2) 0.5728(2) 0.5027(2) 0.035 Uiso 1 calc R .
H11I H 0.8132(2) 0.5974(2) 0.4479(2) 0.035 Uiso 1 calc R .
C200 C 0.5829(2) 1.1673(2) 0.4506(2) 0.0192(6) Uani 1 d . .
C201 C 0.4605(2) 1.1527(2) 0.4870(2) 0.0279(6) Uani 1 d . .
H20C H 0.4416(2) 1.1357(2) 0.4410(2) 0.042 Uiso 1 calc R .
H20D H 0.3945(2) 1.2152(2) 0.5141(2) 0.042 Uiso 1 calc R .
H20E H 0.4677(2) 1.0978(2) 0.5291(2) 0.042 Uiso 1 calc R .
C202 C 0.6107(3) 1.1938(2) 0.5235(2) 0.0336(7) Uani 1 d . .
H20F H 0.6191(3) 1.1381(2) 0.5648(2) 0.050 Uiso 1 calc R .
H20G H 0.5431(3) 1.2553(2) 0.5513(2) 0.050 Uiso 1 calc R .
H20H H 0.6874(3) 1.2049(2) 0.5012(2) 0.050 Uiso 1 calc R .
C203 C 0.5704(2) 1.2562(2) 0.3875(2) 0.0262(6) Uani 1 d . .
H20I H 0.5526(2) 1.2411(2) 0.3401(2) 0.039 Uiso 1 calc R .
H20J H 0.6474(2) 1.2668(2) 0.3660(2) 0.039 Uiso 1 calc R .
H20K H 0.5031(2) 1.3173(2) 0.4161(2) 0.039 Uiso 1 calc R .
C210 C 0.9512(2) 0.8346(2) 0.44714(15) 0.0187(6) Uani 1 d . .
C211 C 0.9209(3) 0.8679(2) 0.5374(2) 0.0273(6) Uani 1 d . .
H21A H 0.8372(3) 0.8739(2) 0.5711(2) 0.041 Uiso 1 calc R .
H21B H 0.9266(3) 0.9333(2) 0.5350(2) 0.041 Uiso 1 calc R .
H21C H 0.9794(3) 0.8176(2) 0.5636(2) 0.041 Uiso 1 calc R .
C212 C 0.9450(3) 0.7303(2) 0.4542(2) 0.0296(7) Uani 1 d . .
H21D H 0.8610(3) 0.7361(2) 0.4866(2) 0.044 Uiso 1 calc R .
H21E H 1.0018(3) 0.6833(2) 0.4833(2) 0.044 Uiso 1 calc R .
H21F H 0.9683(3) 0.7052(2) 0.3973(2) 0.044 Uiso 1 calc R .
C213 C 1.0823(2) 0.8261(2) 0.3966(2) 0.0283(7) Uani 1 d . .
H21G H 1.1394(2) 0.7779(2) 0.4248(2) 0.043 Uiso 1 calc R .
H21H H 1.0863(2) 0.8924(2) 0.3933(2) 0.043 Uiso 1 calc R .
H21I H 1.1049(2) 0.8026(2) 0.3392(2) 0.043 Uiso 1 calc R .
C300 C 0.9268(2) 0.8969(2) -0.20409(15) 0.0174(5) Uani 1 d . .
C301 C 0.8539(2) 0.8413(2) -0.2165(2) 0.0220(6) Uani 1 d . .
H30C H 0.7777(2) 0.8550(2) -0.1684(2) 0.033 Uiso 1 calc R .
H30D H 0.9035(2) 0.7685(2) -0.2199(2) 0.033 Uiso 1 calc R .
H30E H 0.8340(2) 0.8648(2) -0.2691(2) 0.033 Uiso 1 calc R .
C302 C 1.0445(2) 0.8740(2) -0.2798(2) 0.0227(6) Uani 1 d . .
H30F H 1.0942(2) 0.8013(2) -0.2819(2) 0.034 Uiso 1 calc R .
H30G H 1.0913(2) 0.9104(2) -0.2740(2) 0.034 Uiso 1 calc R .
H30H H 1.0235(2) 0.8956(2) -0.3322(2) 0.034 Uiso 1 calc R .
C303 C 0.8508(2) 1.0109(2) -0.2022(2) 0.0239(6) Uani 1 d . .
H30I H 0.7747(2) 1.0269(2) -0.1538(2) 0.036 Uiso 1 calc R .
H30J H 0.8307(2) 1.0319(2) -0.2549(2) 0.036 Uiso 1 calc R .
H30K H 0.8985(2) 1.0467(2) -0.1966(2) 0.036 Uiso 1 calc R .
C310 C 1.2285(2) 0.7626(2) -0.0346(2) 0.0177(5) Uani 1 d . .
C311 C 1.3200(2) 0.7675(2) -0.1223(2) 0.0244(6) Uani 1 d . .
H31A H 1.3258(2) 0.7198(2) -0.1603(2) 0.037 Uiso 1 calc R .
H31B H 1.4010(2) 0.7498(2) -0.1171(2) 0.037 Uiso 1 calc R .
H31C H 1.2916(2) 0.8361(2) -0.1456(2) 0.037 Uiso 1 calc R .
C312 C 1.2213(2) 0.8381(2) 0.0233(2) 0.0272(6) Uani 1 d . .
H31D H 1.1631(2) 0.8362(2) 0.0798(2) 0.041 Uiso 1 calc R .
H31E H 1.1935(2) 0.9063(2) -0.0007(2) 0.041 Uiso 1 calc R .
H31F H 1.3028(2) 0.8200(2) 0.0279(2) 0.041 Uiso 1 calc R .
C313 C 1.2794(2) 0.6553(2) 0.0009(2) 0.0225(6) Uani 1 d . .
H31G H 1.2226(2) 0.6499(2) 0.0570(2) 0.034 Uiso 1 calc R .
H31H H 1.3598(2) 0.6412(2) 0.0056(2) 0.034 Uiso 1 calc R .
H31I H 1.2883(2) 0.6064(2) -0.0374(2) 0.034 Uiso 1 calc R .
N4 N 0.4314(3) 0.1383(3) 0.2516(2) 0.0649(10) Uani 1 d . .
C41 C 0.3616(3) 0.2115(3) 0.2845(2) 0.0469(9) Uani 1 d . .
C42 C 0.2720(3) 0.3046(3) 0.3273(2) 0.0627(11) Uani 1 d . .
H42A H 0.2472(17) 0.2926(5) 0.3887(2) 0.094 Uiso 1 calc R .
H42B H 0.1998(10) 0.3292(10) 0.3085(12) 0.094 Uiso 1 calc R .
H42C H 0.3082(8) 0.3553(6) 0.3138(13) 0.094 Uiso 1 calc R .
C51 C 0.4892(2) 0.0752(2) 0.0467(2) 0.0312(7) Uani 1 d . .
H51 H 0.4821(2) 0.1268(2) 0.0788(2) 0.037 Uiso 1 calc R .
C52 C 0.4681(2) -0.0091(2) 0.0875(2) 0.0296(7) Uani 1 d . .
H52 H 0.4459(2) -0.0152(2) 0.1475(2) 0.036 Uiso 1 calc R .
C53 C 0.4797(2) -0.0838(2) 0.0398(2) 0.0313(7) Uani 1 d . .
H53 H 0.4659(2) -0.1418(2) 0.0673(2) 0.038 Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti O2 1.829(2) . ?
Ti O3 1.864(2) . ?
Ti O1 1.911(2) . ?
Ti O4 1.913(2) . ?
Ti N 2.272(2) . ?
Ti N1 2.346(2) . ?
O1 C11 1.361(3) . ?
O2 C21 1.363(3) . ?
O3 C31 1.352(3) . ?
O4 C8 1.343(3) . ?
N C30 1.499(3) . ?
N C10 1.499(3) . ?
N C20 1.507(3) . ?
N1 C1 1.327(3) . ?
N1 C9 1.375(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.356(3) . ?
C3 C4 1.417(3) . ?
C4 C5 1.412(3) . ?
C4 C9 1.416(3) . ?
C5 C6 1.366(4) . ?
C6 C7 1.408(3) . ?
C7 C8 1.373(3) . ?
C8 C9 1.422(3) . ?
C10 C12 1.497(3) . ?
C11 C12 1.401(3) . ?
C11 C16 1.409(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.396(4) . ?
C14 C100 1.539(3) . ?
C15 C16 1.399(3) . ?
C16 C110 1.534(3) . ?
C20 C22 1.506(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.414(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.385(3) . ?
C24 C200 1.536(3) . ?
C25 C26 1.401(3) . ?
C26 C210 1.532(3) . ?
C30 C32 1.507(3) . ?
C31 C32 1.399(3) . ?
C31 C36 1.419(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.392(3) . ?
C34 C35 1.397(3) . ?
C34 C300 1.537(3) . ?
C35 C36 1.397(3) . ?
C36 C310 1.539(3) . ?
C100 C103 1.514(4) . ?
C100 C102 1.532(4) . ?
C100 C101 1.539(3) . ?
C110 C112 1.538(3) . ?
C110 C111 1.537(3) . ?
C110 C113 1.539(3) . ?
C200 C202 1.533(3) . ?
C200 C203 1.535(4) . ?
C200 C201 1.541(3) . ?
C210 C213 1.531(3) . ?
C210 C211 1.536(3) . ?
C210 C212 1.538(3) . ?
C300 C302 1.525(3) . ?
C300 C303 1.532(3) . ?
C300 C301 1.537(3) . ?
C310 C311 1.534(3) . ?
C310 C312 1.536(3) . ?
C310 C313 1.538(3) . ?
N4 C41 1.130(4) . ?
C41 C42 1.445(5) . ?
C51 C53 1.370(4) 2_655 ?
C51 C52 1.390(4) . ?
C52 C53 1.383(4) . ?
C53 C51 1.370(4) 2_655 ?
