#------------------------------------------------------------------------------
#$Date: 2019-10-02 12:59:07 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/03/4060385.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_4060385
loop_
_publ_author_name
'Britovsek, George J. P.'
'Ugolotti, Juri'
'White, Andrew J. P.'
_publ_section_title
;
 From B(C6F5)3 to B(OC6F5)3: Synthesis of (C6F5)2BOC6F5 and C6F5B(OC6F5)2
 and Their Relative Lewis Acidity
;
_journal_coden_ASTM              ORGND7
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1685
_journal_page_last               1691
_journal_paper_doi               10.1021/om049091p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C18 B F15 O'
_chemical_formula_weight         527.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.18(2)
_cell_angle_beta                 78.31(3)
_cell_angle_gamma                89.39(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6111(16)
_cell_length_b                   8.6330(19)
_cell_length_c                   15.917(4)
_cell_measurement_temperature    173(2)
_cell_volume                     883.2(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.985
_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 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-02
;
_cod_database_code               4060385
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_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
B B 0.5798(9) 0.0725(6) 0.1966(3) 0.0283(11) Uani 1 1 d . . .
O O 0.7037(6) -0.0510(4) 0.2090(2) 0.0319(8) Uani 1 1 d . . .
C1 C 0.6526(8) -0.1849(5) 0.2672(3) 0.0265(10) Uani 1 1 d . . .
C2 C 0.7845(8) -0.2374(5) 0.3210(3) 0.0278(10) Uani 1 1 d . . .
F2 F 0.9540(5) -0.1568(3) 0.3222(2) 0.0377(7) Uani 1 1 d . . .
C3 C 0.7360(8) -0.3773(5) 0.3762(3) 0.0298(10) Uani 1 1 d . . .
F3 F 0.8632(5) -0.4254(3) 0.4299(2) 0.0418(8) Uani 1 1 d . . .
C4 C 0.5629(8) -0.4600(5) 0.3760(3) 0.0297(11) Uani 1 1 d . . .
F4 F 0.5168(5) -0.5944(3) 0.4293(2) 0.0440(8) Uani 1 1 d . . .
C5 C 0.4306(9) -0.4099(5) 0.3220(3) 0.0346(11) Uani 1 1 d . . .
F5 F 0.2641(5) -0.4922(4) 0.3199(2) 0.0485(9) Uani 1 1 d . . .
C6 C 0.4792(8) -0.2710(5) 0.2663(3) 0.0309(11) Uani 1 1 d . . .
F6 F 0.3571(6) -0.2248(4) 0.2106(2) 0.0479(8) Uani 1 1 d . . .
C7 C 0.3832(8) 0.1110(5) 0.2660(3) 0.0256(10) Uani 1 1 d . . .
C8 C 0.3790(8) 0.0920(5) 0.3541(3) 0.0257(9) Uani 1 1 d . . .
F8 F 0.5483(5) 0.0407(3) 0.38378(18) 0.0345(7) Uani 1 1 d . . .
C9 C 0.2108(8) 0.1297(5) 0.4146(3) 0.0273(10) Uani 1 1 d . . .
F9 F 0.2141(5) 0.1119(3) 0.49889(18) 0.0387(8) Uani 1 1 d . . .
C10 C 0.0364(7) 0.1870(5) 0.3875(3) 0.0290(10) Uani 1 1 d . . .
F10 F -0.1279(5) 0.2246(3) 0.4452(2) 0.0422(8) Uani 1 1 d . . .
C11 C 0.0330(8) 0.2073(5) 0.2998(3) 0.0297(10) Uani 1 1 d . . .
F11 F -0.1359(5) 0.2664(3) 0.2732(2) 0.0413(8) Uani 1 1 d . . .
C12 C 0.2058(8) 0.1695(5) 0.2410(3) 0.0276(10) Uani 1 1 d . . .
F12 F 0.1938(5) 0.1900(3) 0.15682(19) 0.0393(7) Uani 1 1 d . . .
C13 C 0.6569(8) 0.1811(5) 0.1095(3) 0.0291(10) Uani 1 1 d . . .
C14 C 0.6514(8) 0.3427(5) 0.1015(3) 0.0312(10) Uani 1 1 d . . .
F14 F 0.5694(6) 0.4153(3) 0.17078(19) 0.0416(8) Uani 1 1 d . . .
C15 C 0.7332(9) 0.4366(6) 0.0258(4) 0.0381(12) Uani 1 1 d . . .
F15 F 0.7248(6) 0.5945(3) 0.0224(2) 0.0508(9) Uani 1 1 d . . .
C16 C 0.8177(8) 0.3699(6) -0.0464(3) 0.0380(12) Uani 1 1 d . . .
F16 F 0.8966(6) 0.4585(5) -0.1211(2) 0.0595(10) Uani 1 1 d . . .
C17 C 0.8253(9) 0.2087(7) -0.0440(3) 0.0410(13) Uani 1 1 d . . .
F17 F 0.9107(6) 0.1428(5) -0.1142(2) 0.0558(10) Uani 1 1 d . . .
C18 C 0.7449(9) 0.1179(6) 0.0334(3) 0.0361(12) Uani 1 1 d . . .
F18 F 0.7493(6) -0.0379(4) 0.0322(2) 0.0482(9) Uani 1 1 d . . .
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
B O 1.358(6) . ?
B C13 1.573(7) . ?
B C7 1.587(7) . ?
O C1 1.392(5) . ?
C1 C6 1.376(7) . ?
C1 C2 1.379(7) . ?
C2 F2 1.330(6) . ?
C2 C3 1.405(6) . ?
C3 F3 1.345(6) . ?
C3 C4 1.356(7) . ?
C4 F4 1.352(5) . ?
C4 C5 1.378(8) . ?
C5 F5 1.325(6) . ?
C5 C6 1.403(7) . ?
C6 F6 1.340(6) . ?
C7 C12 1.385(7) . ?
C7 C8 1.387(6) . ?
C8 F8 1.351(6) . ?
C8 C9 1.380(7) . ?
C9 F9 1.336(6) . ?
C9 C10 1.378(7) . ?
C10 F10 1.337(5) . ?
C10 C11 1.390(7) . ?
C11 F11 1.348(6) . ?
C11 C12 1.385(7) . ?
C12 F12 1.349(5) . ?
C13 C14 1.387(7) . ?
C13 C18 1.404(7) . ?
C14 F14 1.348(6) . ?
C14 C15 1.384(7) . ?
C15 F15 1.358(6) . ?
C15 C16 1.362(8) . ?
C16 F16 1.345(6) . ?
C16 C17 1.388(8) . ?
C17 F17 1.335(6) . ?
C17 C18 1.388(8) . ?
C18 F18 1.348(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153182
