#------------------------------------------------------------------------------
#$Date: 2019-10-02 09:45:49 +0200 (Wed 02 de Oct de 2019) $
#$Revision: 219010 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060663.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_4060663
loop_
_publ_author_name
'Milione, Stefano'
'Grisi, Fabia'
'Centore, Roberto'
'Tuzi, Angela'
_publ_section_title
;
 Neutral and Cationic Heteroscorpionate Aluminum Complexes:
 Synthesis, Structure, and Ring-Opening Polymerization of ε-Caprolactone
;
_journal_coden_ASTM              ORGND7
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              266
_journal_page_last               274
_journal_paper_doi               10.1021/om050902e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C23 H8 B F15 N2'
_chemical_formula_sum            'C23 H8 B F15 N2'
_chemical_formula_weight         608.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.238(2)
_cell_length_b                   12.973(2)
_cell_length_c                   18.067(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2309.6(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.749
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060663
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'
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 0.3351(2) 0.32078(17) 0.61717(11) 0.0537(6) Uani 1 1 d . . .
F2 F 0.3848(2) 0.20378(19) 0.75161(12) 0.0693(7) Uani 1 1 d . . .
F3 F 0.2850(3) 0.00741(19) 0.71879(14) 0.0857(8) Uani 1 1 d . . .
F4 F 0.1339(2) -0.0670(2) 0.54398(14) 0.0728(7) Uani 1 1 d . . .
F5 F 0.0757(2) 0.05227(17) 0.40592(12) 0.0582(6) Uani 1 1 d . . .
F6 F 0.45365(18) 0.21761(16) 0.52006(12) 0.0528(6) Uani 1 1 d . . .
F7 F 0.5901(2) 0.0989(2) 0.47955(17) 0.0797(7) Uani 1 1 d . . .
F8 F 0.4571(3) 0.0020(2) 0.31394(18) 0.0961(9) Uani 1 1 d . . .
F9 F 0.1819(3) 0.0214(2) 0.19202(14) 0.0821(8) Uani 1 1 d . . .
F10 F 0.0440(2) 0.12742(18) 0.23443(13) 0.0645(7) Uani 1 1 d . . .
F11 F 0.0817(2) 0.40554(17) 0.48413(14) 0.0582(6) Uani 1 1 d . . .
F12 F 0.1389(2) 0.60654(19) 0.51368(17) 0.0808(8) Uani 1 1 d . . .
F13 F 0.3021(2) 0.69441(19) 0.47688(16) 0.0745(7) Uani 1 1 d . . .
F14 F 0.4062(2) 0.57645(17) 0.40709(14) 0.0617(6) Uani 1 1 d . . .
F15 F 0.3583(2) 0.37671(16) 0.38241(13) 0.0570(6) Uani 1 1 d . . .
N1 N 0.0095(3) 0.2664(2) 0.33608(17) 0.0410(8) Uani 1 1 d . . .
N2 N -0.0834(3) 0.2407(2) 0.35121(18) 0.0464(8) Uani 1 1 d . . .
H2N H -0.0464 0.2095 0.4172 0.046 Uiso 1 1 d R . .
B1 B 0.1701(4) 0.2585(3) 0.4130(2) 0.0350(10) Uani 1 1 d . . .
C1 C 0.1977(3) 0.1948(3) 0.5017(2) 0.0357(9) Uani 1 1 d . . .
C2 C 0.2777(3) 0.2264(3) 0.5934(2) 0.0386(9) Uani 1 1 d . . .
C3 C 0.3071(4) 0.1660(3) 0.6655(2) 0.0454(10) Uani 1 1 d . . .
C4 C 0.2586(4) 0.0681(4) 0.6502(2) 0.0522(11) Uani 1 1 d . . .
C5 C 0.1810(4) 0.0305(3) 0.5613(3) 0.0476(10) Uani 1 1 d . . .
C6 C 0.1538(3) 0.0943(3) 0.4918(2) 0.0418(9) Uani 1 1 d . . .
C7 C 0.2425(4) 0.1849(3) 0.3778(2) 0.0380(9) Uani 1 1 d . . .
C8 C 0.3810(4) 0.1701(3) 0.4365(2) 0.0424(9) Uani 1 1 d . . .
C9 C 0.4540(4) 0.1105(3) 0.4178(3) 0.0517(10) Uani 1 1 d . . .
C10 C 0.3878(5) 0.0599(3) 0.3347(3) 0.0589(11) Uani 1 1 d . . .
C11 C 0.2508(5) 0.0695(3) 0.2744(3) 0.0550(11) Uani 1 1 d . . .
C12 C 0.1814(4) 0.1288(3) 0.2974(2) 0.0438(10) Uani 1 1 d . . .
C13 C 0.2181(3) 0.3791(3) 0.4334(2) 0.0351(9) Uani 1 1 d . . .
C14 C 0.1657(3) 0.4448(3) 0.4654(2) 0.0435(10) Uani 1 1 d . . .
C15 C 0.1925(4) 0.5487(4) 0.4808(2) 0.0513(10) Uani 1 1 d . . .
C16 C 0.2741(4) 0.5930(3) 0.4621(2) 0.0490(10) Uani 1 1 d . . .
C17 C 0.3260(4) 0.5341(3) 0.4274(2) 0.0443(10) Uani 1 1 d . . .
C18 C 0.2998(3) 0.4298(3) 0.4156(2) 0.0400(9) Uani 1 1 d . . .
C19 C -0.2090(4) 0.2653(3) 0.2792(3) 0.0571(11) Uani 1 1 d . . .
C20 C -0.1977(4) 0.3065(3) 0.2149(3) 0.0605(12) Uani 1 1 d . . .
H20 H -0.2727 0.3440 0.1520 0.060 Uiso 1 1 d R . .
C21 C -0.0616(4) 0.3093(3) 0.2515(2) 0.0513(10) Uani 1 1 d . . .
C22 C 0.0033(4) 0.3517(4) 0.2097(2) 0.0710(13) Uani 1 1 d . . .
H22A H 0.0157 0.4262 0.2203 0.071 Uiso 1 1 calc R . .
H22B H -0.0548 0.3380 0.1435 0.071 Uiso 1 1 calc R . .
H22C H 0.0918 0.3187 0.2379 0.071 Uiso 1 1 calc R . .
C23 C -0.3284(4) 0.2468(4) 0.2797(3) 0.0814(14) Uani 1 1 d . . .
H23A H -0.3901 0.1979 0.2308 0.081 Uiso 1 1 calc R . .
H23B H -0.3759 0.3120 0.2693 0.081 Uiso 1 1 calc R . .
H23C H -0.2980 0.2182 0.3393 0.081 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 C2 1.349(4) . no
F2 C3 1.346(4) . no
F3 C4 1.336(4) . no
F4 C5 1.348(4) . no
F5 C6 1.363(4) . no
F6 C8 1.363(4) . no
F7 C9 1.355(4) . no
F8 C10 1.342(4) . no
F9 C11 1.352(4) . no
F10 C12 1.362(4) . no
F11 C14 1.358(4) . no
F12 C15 1.345(4) . no
F13 C16 1.345(4) . no
F14 C17 1.352(4) . no
F15 C18 1.363(4) . no
N1 C21 1.352(4) . no
N1 N2 1.359(3) . no
N1 B1 1.602(5) . no
N2 C19 1.336(4) . no
N2 H2N 1.0730 . no
B1 C13 1.634(5) . no
B1 C1 1.652(5) . no
B1 C7 1.663(5) . no
C1 C6 1.381(5) . no
C1 C2 1.395(4) . no
C2 C3 1.371(5) . no
C3 C4 1.360(5) . no
C4 C5 1.382(5) . no
C5 C6 1.371(5) . no
C7 C8 1.380(4) . no
C7 C12 1.382(4) . no
C8 C9 1.367(5) . no
C9 C10 1.377(5) . no
C10 C11 1.359(5) . no
C11 C12 1.380(5) . no
C13 C14 1.383(5) . no
C13 C18 1.385(5) . no
C14 C15 1.376(5) . no
C15 C16 1.358(5) . no
C16 C17 1.361(5) . no
C17 C18 1.377(5) . no
C19 C20 1.357(5) . no
C19 C23 1.487(5) . no
C20 C21 1.381(5) . no
C20 H20 1.0651 . no
C21 C22 1.487(5) . no
C22 H22A 0.9800 . no
C22 H22B 0.9800 . no
C22 H22C 0.9800 . no
C23 H23A 0.9800 . no
C23 H23B 0.9800 . no
C23 H23C 0.9800 . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659594
