#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/08/7100856.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_7100856
loop_
_publ_author_name
'O. Donal'
'John Killoran'
_publ_section_title
;
Impact of a Conformationally Restricted Receptor on
the BF2 Chelated Azadipyrromethene Fluorosensing Platform
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513878g
_journal_year                    2006
_chemical_formula_sum            'C34 H27 B F2 N4'
_chemical_formula_weight         540.41
_chemical_name_common
;
BF2 chelated (3,5-Diphenyl-1H-pyrrol-2-yl)-(3-(4-
dimethylaminophenyl) -5-phenylpyrrol-2-ylidene)-amine
;
_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                91.726(6)
_cell_angle_beta                 113.148(5)
_cell_angle_gamma                96.565(6)
_cell_formula_units_Z            2
_cell_length_a                   10.755(3)
_cell_length_b                   10.824(3)
_cell_length_c                   12.163(4)
_cell_measurement_temperature    113(2)
_cell_volume                     1288.9(7)
_diffrn_ambient_temperature      113(2)
_exptl_crystal_density_diffrn    1.392
_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 
;
_cod_original_formula_sum        'C34 H27 B N4 F2'
_cod_database_code               7100856
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 0.2674(7) 0.2442(6) 0.1786(6) 0.0175(15) Uani 1 1 d . . .
F1 F 0.1522(3) 0.2429(3) 0.2016(3) 0.0242(9) Uani 1 1 d . . .
F2 F 0.3092(3) 0.3614(3) 0.1528(3) 0.0248(9) Uani 1 1 d . . .
N1 N 0.4297(5) 0.0375(5) 0.1762(4) 0.0180(12) Uani 1 1 d . . .
N2 N 0.2389(5) 0.1458(4) 0.0712(4) 0.0176(11) Uani 1 1 d . . .
N3 N 0.3879(5) 0.2022(4) 0.2874(4) 0.0175(11) Uani 1 1 d . . .
N4 N 0.9606(5) -0.2332(5) 0.4746(5) 0.0273(13) Uani 1 1 d . . .
C1 C 0.3171(6) 0.0494(6) 0.0802(5) 0.0186(14) Uani 1 1 d . . .
C2 C 0.2523(6) -0.0375(6) -0.0208(5) 0.0190(14) Uani 1 1 d . . .
C3 C 0.1341(6) 0.0081(6) -0.0900(5) 0.0193(14) Uani 1 1 d . . .
H3 H 0.0677 -0.0305 -0.1642 0.023 Uiso 1 1 calc R . .
C4 C 0.1272(6) 0.1197(5) -0.0342(5) 0.0159(13) Uani 1 1 d . . .
C5 C 0.2953(6) -0.1563(6) -0.0412(5) 0.0196(14) Uani 1 1 d . . .
C6 C 0.1967(7) -0.2569(6) -0.1043(6) 0.0253(15) Uani 1 1 d . . .
H6 H 0.1027 -0.2475 -0.1340 0.030 Uiso 1 1 calc R . .
C7 C 0.2352(7) -0.3697(6) -0.1236(6) 0.0285(16) Uani 1 1 d . . .
H7 H 0.1671 -0.4374 -0.1671 0.034 Uiso 1 1 calc R . .
C8 C 0.3702(7) -0.3860(6) -0.0811(6) 0.0302(17) Uani 1 1 d . . .
H8 H 0.3953 -0.4644 -0.0953 0.036 Uiso 1 1 calc R . .
C9 C 0.4695(7) -0.2878(6) -0.0174(6) 0.0295(16) Uani 1 1 d . . .
H9 H 0.5632 -0.2987 0.0124 0.035 Uiso 1 1 calc R . .
C10 C 0.4323(7) -0.1731(6) 0.0031(6) 0.0241(15) Uani 1 1 d . . .
H10 H 0.5007 -0.1060 0.0474 0.029 Uiso 1 1 calc R . .
C11 C 0.0203(6) 0.1992(6) -0.0838(5) 0.0185(14) Uani 1 1 d . . .
C12 C 0.0420(7) 0.3291(6) -0.0731(6) 0.0238(15) Uani 1 1 d . . .
H12 H 0.1314 0.3721 -0.0299 0.029 Uiso 1 1 calc R . .
C13 C -0.0664(7) 0.3963(6) -0.1253(6) 0.0272(16) Uani 1 1 d . . .
H13 H -0.0500 0.4849 -0.1182 0.033 Uiso 1 1 calc R . .
C14 C -0.1976(6) 0.3365(6) -0.1871(5) 0.0228(15) Uani 1 1 d . . .
H14 H -0.2713 0.3835 -0.2203 0.027 Uiso 1 1 calc R . .
C15 C -0.2211(6) 0.2071(6) -0.2005(5) 0.0225(15) Uani 1 1 d . . .
H15 H -0.3110 0.1652 -0.2437 0.027 Uiso 1 1 calc R . .
C16 C -0.1140(6) 0.1393(6) -0.1512(5) 0.0202(14) Uani 1 1 d . . .
H16 H -0.1307 0.0507 -0.1627 0.024 Uiso 1 1 calc R . .
C17 C 0.4641(6) 0.1126(5) 0.2734(5) 0.0185(14) Uani 1 1 d . . .
C18 C 0.5754(6) 0.1015(5) 0.3868(5) 0.0164(13) Uani 1 1 d . . .
C19 C 0.5554(6) 0.1813(6) 0.4670(6) 0.0218(15) Uani 1 1 d . . .
H19 H 0.6100 0.1937 0.5507 0.026 Uiso 1 1 calc R . .
C20 C 0.4419(6) 0.2414(5) 0.4057(5) 0.0187(14) Uani 1 1 d . . .
C21 C 0.6791(6) 0.0211(6) 0.4078(6) 0.0207(14) Uani 1 1 d . . .
C22 C 0.7521(6) -0.0109(6) 0.5241(6) 0.0204(14) Uani 1 1 d . . .
H22 H 0.7356 0.0248 0.5886 0.025 Uiso 1 1 calc R . .
C23 C 0.8466(6) -0.0922(6) 0.5479(6) 0.0219(15) Uani 1 1 d . . .
H23 H 0.8935 -0.1124 0.6280 0.026 Uiso 1 1 calc R . .
C24 C 0.8748(6) -0.1460(6) 0.4549(6) 0.0206(14) Uani 1 1 d . . .
C25 C 0.8070(6) -0.1085(6) 0.3391(6) 0.0216(15) Uani 1 1 d . . .
H25 H 0.8265 -0.1402 0.2747 0.026 Uiso 1 1 calc R . .
C26 C 0.7126(6) -0.0264(6) 0.3176(6) 0.0225(15) Uani 1 1 d . . .
H26 H 0.6693 -0.0018 0.2387 0.027 Uiso 1 1 calc R . .
C27 C 0.3928(6) 0.3318(5) 0.4666(6) 0.0190(14) Uani 1 1 d . . .
C28 C 0.3244(6) 0.4283(6) 0.4121(6) 0.0209(14) Uani 1 1 d . . .
H28 H 0.3010 0.4353 0.3289 0.025 Uiso 1 1 calc R . .
C29 C 0.2896(6) 0.5139(6) 0.4762(6) 0.0260(15) Uani 1 1 d . . .
H29 H 0.2420 0.5793 0.4371 0.031 Uiso 1 1 calc R . .
C30 C 0.3231(7) 0.5059(6) 0.5972(6) 0.0279(16) Uani 1 1 d . . .
H30 H 0.3009 0.5669 0.6418 0.033 Uiso 1 1 calc R . .
C31 C 0.3897(7) 0.4081(6) 0.6535(6) 0.0286(16) Uani 1 1 d . . .
H31 H 0.4107 0.4004 0.7363 0.034 Uiso 1 1 calc R . .
C32 C 0.4249(6) 0.3230(6) 0.5895(6) 0.0245(15) Uani 1 1 d . . .
H32 H 0.4716 0.2571 0.6286 0.029 Uiso 1 1 calc R . .
C33 C 1.0353(7) -0.2672(7) 0.5952(6) 0.0353(18) Uani 1 1 d . . .
H33A H 1.0869 -0.1919 0.6472 0.053 Uiso 1 1 calc R . .
H33B H 1.0985 -0.3249 0.5935 0.053 Uiso 1 1 calc R . .
H33C H 0.9709 -0.3076 0.6263 0.053 Uiso 1 1 calc R . .
C34 C 0.9772(8) -0.2956(7) 0.3765(7) 0.0367(19) Uani 1 1 d . . .
H34A H 0.8874 -0.3222 0.3117 0.055 Uiso 1 1 calc R . .
H34B H 1.0233 -0.3688 0.4038 0.055 Uiso 1 1 calc R . .
H34C H 1.0322 -0.2384 0.3468 0.055 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
B F1 1.371(8) . ?
B F2 1.384(8) . ?
B N3 1.568(8) . ?
B N2 1.569(8) . ?
N1 C17 1.314(8) . ?
N1 C1 1.334(8) . ?
N2 C4 1.362(8) . ?
N2 C1 1.395(8) . ?
N3 C20 1.355(8) . ?
N3 C17 1.387(7) . ?
N4 C24 1.356(8) . ?
N4 C34 1.436(9) . ?
N4 C33 1.451(8) . ?
C1 C2 1.409(9) . ?
C2 C3 1.376(8) . ?
C2 C5 1.462(8) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C11 1.462(8) . ?
C5 C10 1.392(9) . ?
C5 C6 1.394(9) . ?
C6 C7 1.376(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.393(9) . ?
C11 C16 1.415(9) . ?
C12 C13 1.390(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.447(8) . ?
C18 C19 1.380(9) . ?
C18 C21 1.441(8) . ?
C19 C20 1.401(9) . ?
C19 H19 0.9500 . ?
C20 C27 1.473(8) . ?
C21 C26 1.384(9) . ?
C21 C22 1.399(9) . ?
C22 C23 1.371(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(8) . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.380(9) . ?
C27 C32 1.406(9) . ?
C28 C29 1.368(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150130
