#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/07/7100790.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_7100790
loop_
_publ_author_name
'Peter Junk'
'Marcus L. Cole'
'Glen B. Deacon'
'Kristina Konstas'
_publ_section_title
;
Steric Engineering of C-F Activation with Lanthanoid
Formamidinates
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b419047e
_journal_year                    2005
_chemical_formula_moiety         'C35 H44 F4 N2 O'
_chemical_formula_sum            'C35 H44 F4 N2 O'
_chemical_formula_weight         584.72
_chemical_melting_point          433
_chemical_name_common            (DippForm(CH2)4O(o-HC6F4))
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6132(3)
_cell_length_b                   20.4222(7)
_cell_length_c                   14.8655(6)
_cell_measurement_temperature    123(2)
_cell_volume                     3186.37(19)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.219
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
F1 F 0.45821(13) 0.15992(6) 0.09181(9) 0.0469(4) Uani 1 1 d . . .
F2 F 0.68691(13) 0.10424(8) 0.08252(10) 0.0582(4) Uani 1 1 d . . .
F3 F 0.71807(13) -0.02723(7) 0.09941(9) 0.0567(4) Uani 1 1 d . . .
F4 F 0.51785(14) -0.10327(6) 0.12928(9) 0.0501(4) Uani 1 1 d . . .
O1 O 0.25598(13) 0.08871(6) 0.11447(9) 0.0306(4) Uani 1 1 d . . .
N1 N -0.07185(15) 0.19666(7) -0.13958(10) 0.0198(4) Uani 1 1 d . . .
N2 N -0.14516(15) 0.10386(7) -0.22106(10) 0.0206(4) Uani 1 1 d . . .
C1 C -0.04774(19) 0.26591(8) -0.14334(12) 0.0204(4) Uani 1 1 d . . .
C2 C -0.14750(19) 0.30923(9) -0.13242(13) 0.0242(5) Uani 1 1 d . . .
C3 C -0.1246(2) 0.37617(9) -0.13805(13) 0.0301(5) Uani 1 1 d . . .
H3 H -0.1904 0.4064 -0.1309 0.036 Uiso 1 1 calc R . .
C4 C -0.0077(2) 0.39906(10) -0.15378(13) 0.0318(5) Uani 1 1 d . . .
H4 H 0.0062 0.4449 -0.1579 0.038 Uiso 1 1 calc R . .
C5 C 0.0894(2) 0.35588(9) -0.16358(13) 0.0290(5) Uani 1 1 d . . .
H5 H 0.1697 0.3724 -0.1739 0.035 Uiso 1 1 calc R . .
C6 C 0.07186(19) 0.28836(9) -0.15853(13) 0.0232(5) Uani 1 1 d . . .
C7 C -0.2779(2) 0.28548(10) -0.11744(14) 0.0295(5) Uani 1 1 d . . .
H7 H -0.2785 0.2366 -0.1220 0.035 Uiso 1 1 calc R . .
C8 C -0.3078(2) 0.30389(12) -0.02261(16) 0.0454(6) Uani 1 1 d . . .
H8A H -0.2426 0.2853 0.0240 0.068 Uiso 1 1 calc R . .
H8B H -0.3915 0.2864 -0.0148 0.068 Uiso 1 1 calc R . .
H8C H -0.3084 0.3517 -0.0165 0.068 Uiso 1 1 calc R . .
C9 C -0.3808(2) 0.31175(11) -0.19117(17) 0.0472(7) Uani 1 1 d . . .
H9A H -0.3851 0.3595 -0.1863 0.071 Uiso 1 1 calc R . .
H9B H -0.4633 0.2927 -0.1834 0.071 Uiso 1 1 calc R . .
H9C H -0.3601 0.2999 -0.2512 0.071 Uiso 1 1 calc R . .
C10 C 0.1824(2) 0.24324(10) -0.16920(14) 0.0298(5) Uani 1 1 d . . .
H10 H 0.1513 0.1971 -0.1676 0.036 Uiso 1 1 calc R . .
C11 C 0.2922(2) 0.25167(11) -0.09108(16) 0.0419(6) Uani 1 1 d . . .
H11A H 0.3235 0.2968 -0.0904 0.063 Uiso 1 1 calc R . .
H11B H 0.3614 0.2215 -0.0995 0.063 Uiso 1 1 calc R . .
H11C H 0.2622 0.2421 -0.0333 0.063 Uiso 1 1 calc R . .
C12 C 0.2287(2) 0.25399(11) -0.26132(15) 0.0435(6) Uani 1 1 d . . .
H12A H 0.1569 0.2488 -0.3105 0.065 Uiso 1 1 calc R . .
H12B H 0.2947 0.2218 -0.2688 0.065 Uiso 1 1 calc R . .
H12C H 0.2638 0.2982 -0.2634 0.065 Uiso 1 1 calc R . .
C13 C -0.17676(19) 0.07429(8) -0.30852(12) 0.0200(4) Uani 1 1 d . . .
C14 C -0.08582(18) 0.03166(8) -0.33804(13) 0.0208(4) Uani 1 1 d . . .
C15 C -0.1187(2) -0.00075(9) -0.42090(13) 0.0247(5) Uani 1 1 d . . .
H15 H -0.0591 -0.0297 -0.4417 0.030 Uiso 1 1 calc R . .
C16 C -0.2362(2) 0.00849(9) -0.47321(13) 0.0266(5) Uani 1 1 d . . .
H16 H -0.2567 -0.0138 -0.5296 0.032 Uiso 1 1 calc R . .
C17 C -0.3234(2) 0.04991(9) -0.44365(13) 0.0263(5) Uani 1 1 d . . .
H17 H -0.4041 0.0557 -0.4800 0.032 Uiso 1 1 calc R . .
C18 C -0.29626(19) 0.08393(8) -0.36108(12) 0.0210(4) Uani 1 1 d . . .
C19 C 0.04657(19) 0.02627(9) -0.28407(13) 0.0248(5) Uani 1 1 d . . .
H19 H 0.0385 0.0328 -0.2185 0.030 Uiso 1 1 calc R . .
C20 C 0.1115(2) -0.03977(9) -0.29224(15) 0.0320(5) Uani 1 1 d . . .
H20A H 0.0586 -0.0747 -0.2724 0.048 Uiso 1 1 calc R . .
H20B H 0.1950 -0.0398 -0.2538 0.048 Uiso 1 1 calc R . .
H20C H 0.1227 -0.0472 -0.3557 0.048 Uiso 1 1 calc R . .
C21 C 0.1301(2) 0.08159(10) -0.31157(15) 0.0328(5) Uani 1 1 d . . .
H21A H 0.1404 0.0764 -0.3756 0.049 Uiso 1 1 calc R . .
H21B H 0.2139 0.0800 -0.2736 0.049 Uiso 1 1 calc R . .
H21C H 0.0896 0.1238 -0.3031 0.049 Uiso 1 1 calc R . .
C22 C -0.3944(2) 0.13116(9) -0.33391(13) 0.0254(5) Uani 1 1 d . . .
H22 H -0.3698 0.1420 -0.2680 0.031 Uiso 1 1 calc R . .
C23 C -0.5293(2) 0.10277(10) -0.34685(15) 0.0330(5) Uani 1 1 d . . .
H23A H -0.5594 0.0968 -0.4119 0.050 Uiso 1 1 calc R . .
H23B H -0.5863 0.1329 -0.3211 0.050 Uiso 1 1 calc R . .
H23C H -0.5286 0.0604 -0.3158 0.050 Uiso 1 1 calc R . .
C24 C -0.3943(2) 0.19507(9) -0.38877(15) 0.0371(6) Uani 1 1 d . . .
H24A H -0.3107 0.2161 -0.3750 0.056 Uiso 1 1 calc R . .
H24B H -0.4600 0.2246 -0.3723 0.056 Uiso 1 1 calc R . .
H24C H -0.4121 0.1852 -0.4539 0.056 Uiso 1 1 calc R . .
C25 C -0.10845(18) 0.16349(9) -0.21825(12) 0.0196(4) Uani 1 1 d . . .
H25 H -0.1067 0.1858 -0.2741 0.023 Uiso 1 1 calc R . .
C26 C -0.07875(19) 0.16492(9) -0.05153(12) 0.0232(5) Uani 1 1 d . . .
H26A H -0.1563 0.1374 -0.0573 0.028 Uiso 1 1 calc R . .
H26B H -0.0868 0.1991 -0.0055 0.028 Uiso 1 1 calc R . .
C27 C 0.03658(19) 0.12262(9) -0.01826(13) 0.0259(5) Uani 1 1 d . . .
H27A H 0.1148 0.1493 -0.0160 0.031 Uiso 1 1 calc R . .
H27B H 0.0415 0.0865 -0.0620 0.031 Uiso 1 1 calc R . .
C28 C 0.0307(2) 0.09405(9) 0.07551(13) 0.0275(5) Uani 1 1 d . . .
H28A H 0.0291 0.1303 0.1195 0.033 Uiso 1 1 calc R . .
H28B H -0.0495 0.0690 0.0737 0.033 Uiso 1 1 calc R . .
C29 C 0.14150(19) 0.04972(9) 0.10815(14) 0.0290(5) Uani 1 1 d . . .
H29A H 0.1325 0.0311 0.1684 0.035 Uiso 1 1 calc R . .
H29B H 0.1450 0.0132 0.0648 0.035 Uiso 1 1 calc R . .
C30 C 0.3677(2) 0.05627(10) 0.11551(13) 0.0277(5) Uani 1 1 d . . .
C31 C 0.4712(2) 0.09435(10) 0.10221(14) 0.0323(5) Uani 1 1 d . . .
C32 C 0.5879(2) 0.06672(12) 0.09817(15) 0.0389(6) Uani 1 1 d . . .
C33 C 0.6037(2) -0.00021(13) 0.10689(14) 0.0397(6) Uani 1 1 d . . .
C34 C 0.5022(2) -0.03765(11) 0.12192(14) 0.0349(6) Uani 1 1 d . . .
C35 C 0.3840(2) -0.01079(10) 0.12702(13) 0.0314(5) Uani 1 1 d . . .
H35 H 0.3150 -0.0377 0.1382 0.038 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
F1 C31 1.353(2) . ?
F2 C32 1.349(3) . ?
F3 C33 1.352(3) . ?
F4 C34 1.353(2) . ?
O1 C30 1.357(2) . ?
O1 C29 1.444(2) . ?
N1 C25 1.358(2) . ?
N1 C1 1.440(2) . ?
N1 C26 1.472(2) . ?
N2 C25 1.277(2) . ?
N2 C13 1.428(2) . ?
C1 C6 1.399(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.514(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.395(3) . ?
C6 C10 1.519(3) . ?
C7 C9 1.525(3) . ?
C7 C8 1.537(3) . ?
C10 C11 1.528(3) . ?
C10 C12 1.537(3) . ?
C13 C18 1.401(3) . ?
C13 C14 1.417(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.515(3) . ?
C15 C16 1.381(3) . ?
C16 C17 1.373(3) . ?
C17 C18 1.403(3) . ?
C18 C22 1.518(3) . ?
C19 C20 1.528(3) . ?
C19 C21 1.529(3) . ?
C22 C23 1.530(3) . ?
C22 C24 1.539(3) . ?
C26 C27 1.520(3) . ?
C27 C28 1.521(3) . ?
C28 C29 1.506(3) . ?
C30 C31 1.383(3) . ?
C30 C35 1.388(3) . ?
C31 C32 1.370(3) . ?
C32 C33 1.381(3) . ?
C33 C34 1.367(3) . ?
C34 C35 1.381(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198599
