#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062622.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_4062622
loop_
_publ_author_name
'Knight, L.'
'Piers, W. E.'
'Fleurat-Lessard, P.'
'Parvez, M.'
'McDonald, R.'
_publ_section_title
;
β-Diketiminato Scandium Chemistry: Synthesis, Characterization, and
Thermal Behavior of Primary Amido Alkyl Derivatives
;
_journal_name_full               Organometallics
_journal_page_first              2087
_journal_page_last               2094
_journal_paper_doi               10.1021/om034345c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C48 H74 N3 Sc'
_chemical_formula_weight         738.06
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5396(2)
_cell_length_b                   18.1218(2)
_cell_length_c                   18.5560(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4552.94(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.077
_cod_database_code               4062622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
Sc1 Sc 0.26218(2) 0.759357(16) 0.789405(15) 0.02559(7) Uani 1 1 d . . .
N1 N 0.28449(10) 0.85050(7) 0.72170(8) 0.0293(3) Uani 1 1 d . . .
N2 N 0.13476(10) 0.81144(7) 0.83920(7) 0.0265(3) Uani 1 1 d . . .
N3 N 0.23278(11) 0.67555(7) 0.71924(7) 0.0291(3) Uani 1 1 d . . .
H3 H 0.1923 0.6928 0.6862 0.035 Uiso 1 1 calc R . .
C1 C 0.13433(12) 0.88403(9) 0.84506(9) 0.0302(3) Uani 1 1 d . . .
C2 C 0.21248(13) 0.92712(9) 0.81363(10) 0.0338(4) Uani 1 1 d . . .
H2 H 0.2225 0.9728 0.8376 0.041 Uiso 1 1 calc R . .
C3 C 0.27674(12) 0.91683(9) 0.75593(10) 0.0319(3) Uani 1 1 d . . .
C4 C -0.03229(15) 0.89338(11) 0.91887(12) 0.0419(4) Uani 1 1 d . . .
H4A H -0.0810 0.9298 0.9350 0.063 Uiso 1 1 calc R . .
H4B H -0.0062 0.8667 0.9607 0.063 Uiso 1 1 calc R . .
H4C H -0.0638 0.8584 0.8858 0.063 Uiso 1 1 calc R . .
C5 C 0.05239(15) 0.93288(10) 0.87995(13) 0.0428(5) Uani 1 1 d . . .
C6 C 0.0987(2) 0.98747(17) 0.9338(2) 0.0865(12) Uani 1 1 d . . .
H6A H 0.0463 1.0113 0.9618 0.130 Uiso 1 1 calc R . .
H6B H 0.1362 1.0250 0.9074 0.130 Uiso 1 1 calc R . .
H6C H 0.1430 0.9608 0.9664 0.130 Uiso 1 1 calc R . .
C7 C 0.0053(2) 0.97604(15) 0.81705(19) 0.0706(9) Uani 1 1 d . . .
H7A H -0.0199 0.9412 0.7810 0.106 Uiso 1 1 calc R . .
H7B H 0.0551 1.0080 0.7948 0.106 Uiso 1 1 calc R . .
H7C H -0.0492 1.0063 0.8353 0.106 Uiso 1 1 calc R . .
C8 C 0.42661(19) 0.98321(16) 0.79535(19) 0.0699(7) Uani 1 1 d . . .
H8A H 0.4753 1.0216 0.7843 0.105 Uiso 1 1 calc R . .
H8B H 0.4588 0.9348 0.7945 0.105 Uiso 1 1 calc R . .
H8C H 0.3987 0.9921 0.8433 0.105 Uiso 1 1 calc R . .
C9 C 0.34387(14) 0.98500(10) 0.73901(12) 0.0415(4) Uani 1 1 d . . .
C10 C 0.2871(2) 1.05807(11) 0.74545(18) 0.0631(7) Uani 1 1 d . . .
H10A H 0.2694 1.0667 0.7960 0.095 Uiso 1 1 calc R . .
H10B H 0.2268 1.0555 0.7163 0.095 Uiso 1 1 calc R . .
H10C H 0.3287 1.0986 0.7282 0.095 Uiso 1 1 calc R . .
C11 C 0.3922(2) 0.98674(13) 0.66403(15) 0.0596(7) Uani 1 1 d . . .
H11A H 0.4317 1.0318 0.6591 0.089 Uiso 1 1 calc R . .
H11B H 0.3407 0.9861 0.6269 0.089 Uiso 1 1 calc R . .
H11C H 0.4349 0.9435 0.6583 0.089 Uiso 1 1 calc R . .
C12 C 0.31095(13) 0.84169(9) 0.64716(10) 0.0322(4) Uani 1 1 d . . .
C13 C 0.40098(14) 0.80712(10) 0.62727(11) 0.0373(4) Uani 1 1 d . . .
C14 C 0.42001(17) 0.79692(12) 0.55387(12) 0.0473(5) Uani 1 1 d . . .
H14 H 0.4804 0.7745 0.5398 0.057 Uiso 1 1 calc R . .
C15 C 0.3542(2) 0.81830(14) 0.50134(12) 0.0557(6) Uani 1 1 d . . .
H15 H 0.3696 0.8113 0.4519 0.067 Uiso 1 1 calc R . .
C16 C 0.26587(19) 0.85001(12) 0.52126(11) 0.0511(5) Uani 1 1 d . . .
H16 H 0.2200 0.8642 0.4851 0.061 Uiso 1 1 calc R . .
C17 C 0.24255(16) 0.86169(10) 0.59346(10) 0.0395(4) Uani 1 1 d . . .
C18 C 0.57733(18) 0.82051(15) 0.67178(18) 0.0651(7) Uani 1 1 d . . .
H18A H 0.6073 0.8040 0.6265 0.098 Uiso 1 1 calc R . .
H18B H 0.6210 0.8080 0.7121 0.098 Uiso 1 1 calc R . .
H18C H 0.5676 0.8741 0.6702 0.098 Uiso 1 1 calc R . .
C19 C 0.47736(14) 0.78224(11) 0.68205(12) 0.0418(4) Uani 1 1 d . . .
H19 H 0.4522 0.7957 0.7310 0.050 Uiso 1 1 calc R . .
C20 C 0.49244(17) 0.69867(13) 0.68064(16) 0.0569(6) Uani 1 1 d . . .
H20A H 0.4286 0.6739 0.6864 0.085 Uiso 1 1 calc R . .
H20B H 0.5365 0.6842 0.7201 0.085 Uiso 1 1 calc R . .
H20C H 0.5220 0.6843 0.6345 0.085 Uiso 1 1 calc R . .
C21 C 0.1236(3) 0.96887(17) 0.5752(3) 0.0970(13) Uani 1 1 d . . .
H21A H 0.1768 1.0031 0.5879 0.146 Uiso 1 1 calc R . .
H21B H 0.0603 0.9890 0.5917 0.146 Uiso 1 1 calc R . .
H21C H 0.1217 0.9622 0.5228 0.146 Uiso 1 1 calc R . .
C22 C 0.14201(16) 0.89450(13) 0.61151(13) 0.0483(5) Uani 1 1 d . . .
H22 H 0.1397 0.9025 0.6648 0.058 Uiso 1 1 calc R . .
C23 C 0.05995(19) 0.84058(16) 0.59224(16) 0.0613(6) Uani 1 1 d . . .
H23A H 0.0587 0.8332 0.5399 0.092 Uiso 1 1 calc R . .
H23B H -0.0037 0.8606 0.6081 0.092 Uiso 1 1 calc R . .
H23C H 0.0720 0.7933 0.6163 0.092 Uiso 1 1 calc R . .
C24 C 0.06687(11) 0.76132(9) 0.87394(8) 0.0262(3) Uani 1 1 d . . .
C25 C -0.01307(12) 0.73114(9) 0.83500(9) 0.0300(3) Uani 1 1 d . . .
C26 C -0.07508(13) 0.68151(10) 0.87037(11) 0.0356(4) Uani 1 1 d . . .
H26 H -0.1295 0.6609 0.8451 0.043 Uiso 1 1 calc R . .
C27 C -0.05914(15) 0.66161(11) 0.94140(11) 0.0402(4) Uani 1 1 d . . .
H27 H -0.1033 0.6287 0.9648 0.048 Uiso 1 1 calc R . .
C28 C 0.02083(14) 0.68959(11) 0.97798(10) 0.0376(4) Uani 1 1 d . . .
H28 H 0.0317 0.6750 1.0265 0.045 Uiso 1 1 calc R . .
C29 C 0.08647(12) 0.73897(10) 0.94555(9) 0.0310(3) Uani 1 1 d . . .
C30 C 0.14411(19) 0.81078(18) 1.05580(14) 0.0664(7) Uani 1 1 d . . .
H30A H 0.1021 0.7806 1.0871 0.100 Uiso 1 1 calc R . .
H30B H 0.1075 0.8546 1.0403 0.100 Uiso 1 1 calc R . .
H30C H 0.2032 0.8260 1.0824 0.100 Uiso 1 1 calc R . .
C31 C 0.17466(13) 0.76562(11) 0.98950(10) 0.0363(4) Uani 1 1 d . . .
H31 H 0.2163 0.7977 0.9579 0.044 Uiso 1 1 calc R . .
C32 C 0.23753(19) 0.70042(13) 1.01428(12) 0.0525(5) Uani 1 1 d . . .
H32A H 0.1993 0.6699 1.0478 0.079 Uiso 1 1 calc R . .
H32B H 0.2969 0.7188 1.0385 0.079 Uiso 1 1 calc R . .
H32C H 0.2567 0.6707 0.9724 0.079 Uiso 1 1 calc R . .
C33 C -0.13484(19) 0.78812(15) 0.74742(14) 0.0592(6) Uani 1 1 d . . .
H33A H -0.1873 0.7543 0.7626 0.089 Uiso 1 1 calc R . .
H33B H -0.1442 0.8012 0.6966 0.089 Uiso 1 1 calc R . .
H33C H -0.1373 0.8329 0.7769 0.089 Uiso 1 1 calc R . .
C34 C -0.03405(13) 0.75046(10) 0.75695(10) 0.0367(4) Uani 1 1 d . . .
H34 H 0.0183 0.7854 0.7401 0.044 Uiso 1 1 calc R . .
C35 C -0.02955(15) 0.68147(11) 0.71010(11) 0.0419(4) Uani 1 1 d . . .
H35A H 0.0344 0.6570 0.7168 0.063 Uiso 1 1 calc R . .
H35B H -0.0374 0.6953 0.6594 0.063 Uiso 1 1 calc R . .
H35C H -0.0827 0.6477 0.7240 0.063 Uiso 1 1 calc R . .
C36 C 0.25149(11) 0.60157(8) 0.70287(8) 0.0269(3) Uani 1 1 d . . .
C37 C 0.25878(13) 0.54956(9) 0.75903(9) 0.0305(3) Uani 1 1 d . . .
C38 C 0.27614(16) 0.47519(10) 0.74290(11) 0.0400(4) Uani 1 1 d . . .
H38 H 0.2792 0.4401 0.7809 0.048 Uiso 1 1 calc R . .
C39 C 0.28897(17) 0.45190(11) 0.67239(12) 0.0447(5) Uani 1 1 d . . .
H39 H 0.3010 0.4014 0.6620 0.054 Uiso 1 1 calc R . .
C40 C 0.28403(15) 0.50314(11) 0.61746(11) 0.0413(4) Uani 1 1 d . . .
H40 H 0.2934 0.4871 0.5692 0.050 Uiso 1 1 calc R . .
C41 C 0.26573(13) 0.57734(9) 0.63054(9) 0.0315(3) Uani 1 1 d . . .
C42 C 0.14183(17) 0.54528(14) 0.86326(13) 0.0509(5) Uani 1 1 d . . .
H42A H 0.0907 0.5668 0.8324 0.076 Uiso 1 1 calc R . .
H42B H 0.1317 0.5615 0.9131 0.076 Uiso 1 1 calc R . .
H42C H 0.1380 0.4913 0.8610 0.076 Uiso 1 1 calc R . .
C43 C 0.24297(15) 0.57040(9) 0.83744(9) 0.0344(4) Uani 1 1 d . . .
H43 H 0.2441 0.6255 0.8403 0.041 Uiso 1 1 calc R . .
C44 C 0.32521(18) 0.54174(14) 0.88678(12) 0.0516(5) Uani 1 1 d . . .
H44A H 0.3254 0.4877 0.8861 0.077 Uiso 1 1 calc R . .
H44B H 0.3137 0.5591 0.9361 0.077 Uiso 1 1 calc R . .
H44C H 0.3891 0.5601 0.8697 0.077 Uiso 1 1 calc R . .
C45 C 0.1528(2) 0.63838(16) 0.54176(13) 0.0589(6) Uani 1 1 d . . .
H45A H 0.1327 0.5921 0.5186 0.088 Uiso 1 1 calc R . .
H45B H 0.1483 0.6789 0.5069 0.088 Uiso 1 1 calc R . .
H45C H 0.1091 0.6486 0.5827 0.088 Uiso 1 1 calc R . .
C46 C 0.25888(16) 0.63153(10) 0.56831(9) 0.0376(4) Uani 1 1 d . . .
H46 H 0.2790 0.6810 0.5872 0.045 Uiso 1 1 calc R . .
C47 C 0.3278(2) 0.61305(15) 0.50610(13) 0.0606(7) Uani 1 1 d . . .
H47A H 0.3956 0.6087 0.5241 0.091 Uiso 1 1 calc R . .
H47B H 0.3245 0.6523 0.4699 0.091 Uiso 1 1 calc R . .
H47C H 0.3075 0.5662 0.4843 0.091 Uiso 1 1 calc R . .
C48 C 0.39054(14) 0.75103(14) 0.86273(11) 0.0482(5) Uani 1 1 d . . .
H48A H 0.3674 0.7420 0.9120 0.072 Uiso 1 1 calc R . .
H48B H 0.4281 0.7972 0.8613 0.072 Uiso 1 1 calc R . .
H48C H 0.4330 0.7102 0.8473 0.072 Uiso 1 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
Sc1 N3 2.0396(13) . ?
Sc1 N1 2.0971(14) . ?
Sc1 N2 2.1729(14) . ?
Sc1 C48 2.2123(19) . ?
N1 C3 1.364(2) . ?
N1 C12 1.438(2) . ?
N2 C1 1.320(2) . ?
N2 C24 1.444(2) . ?
N3 C36 1.3978(19) . ?
C1 C2 1.439(2) . ?
C1 C5 1.560(2) . ?
C2 C3 1.392(3) . ?
C3 C9 1.566(2) . ?
C4 C5 1.532(3) . ?
C5 C6 1.539(3) . ?
C5 C7 1.543(4) . ?
C8 C9 1.533(4) . ?
C9 C10 1.536(3) . ?
C9 C11 1.538(3) . ?
C12 C17 1.408(3) . ?
C12 C13 1.419(2) . ?
C13 C14 1.398(3) . ?
C13 C19 1.518(3) . ?
C14 C15 1.376(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.393(3) . ?
C17 C22 1.523(3) . ?
C18 C19 1.533(3) . ?
C19 C20 1.528(3) . ?
C21 C22 1.527(4) . ?
C22 C23 1.522(3) . ?
C24 C25 1.412(2) . ?
C24 C29 1.414(2) . ?
C25 C26 1.394(2) . ?
C25 C34 1.517(2) . ?
C26 C27 1.383(3) . ?
C27 C28 1.375(3) . ?
C28 C29 1.397(3) . ?
C29 C31 1.525(2) . ?
C30 C31 1.534(3) . ?
C31 C32 1.527(3) . ?
C33 C34 1.536(3) . ?
C34 C35 1.524(3) . ?
C36 C37 1.409(2) . ?
C36 C41 1.425(2) . ?
C37 C38 1.400(2) . ?
C37 C43 1.518(2) . ?
C38 C39 1.386(3) . ?
C39 C40 1.380(3) . ?
C40 C41 1.389(2) . ?
C41 C46 1.519(2) . ?
C42 C43 1.521(3) . ?
C43 C44 1.532(3) . ?
C45 C46 1.524(3) . ?
C46 C47 1.521(3) . ?
