#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062573.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_4062573
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034248j
_journal_year                    2004
_chemical_formula_moiety         '(C24 H20 B)-, (C9 H9 N2)+'
_chemical_formula_sum            'C33 H29 B N2'
_chemical_formula_weight         464.39
_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                 95.701(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.606(6)
_cell_length_b                   8.780(4)
_cell_length_c                   20.378(2)
_cell_measurement_temperature    140(2)
_cell_volume                     2600.4(16)
_diffrn_ambient_temperature      140(2)
_exptl_crystal_density_diffrn    1.186
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062573
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
N1 N 0.23596(12) 0.1155(2) 0.40432(8) 0.0467(4) Uani 1 1 d . . .
N2 N 0.10721(13) -0.0058(2) 0.38593(8) 0.0465(4) Uani 1 1 d . . .
C1 C 0.24528(16) 0.0176(3) 0.35248(10) 0.0497(5) Uani 1 1 d . . .
H1 H 0.2982 0.0056 0.3294 0.060 Uiso 1 1 calc R . .
C2 C 0.16475(16) -0.0579(3) 0.34079(10) 0.0488(5) Uani 1 1 d . . .
H2 H 0.1503 -0.1329 0.3078 0.059 Uiso 1 1 calc R . .
C3 C 0.15226(15) 0.0990(3) 0.42356(10) 0.0465(5) Uani 1 1 d . . .
H3 H 0.1285 0.1532 0.4585 0.056 Uiso 1 1 calc R . .
C4 C 0.30506(16) 0.2235(3) 0.43514(11) 0.0537(6) Uani 1 1 d . . .
H4A H 0.2732 0.3150 0.4498 0.064 Uiso 1 1 calc R . .
H4B H 0.3380 0.1753 0.4746 0.064 Uiso 1 1 calc R . .
C5 C 0.37136(17) 0.2695(3) 0.39065(11) 0.0554(6) Uani 1 1 d . . .
C6 C 0.4278(2) 0.3042(4) 0.35658(14) 0.0809(9) Uani 1 1 d . . .
H6 H 0.4736 0.3325 0.3289 0.097 Uiso 1 1 calc R . .
C7 C 0.01147(16) -0.0550(3) 0.38968(11) 0.0524(5) Uani 1 1 d . . .
H7A H -0.0175 -0.0781 0.3448 0.063 Uiso 1 1 calc R . .
H7B H 0.0110 -0.1493 0.4163 0.063 Uiso 1 1 calc R . .
C8 C -0.04188(16) 0.0632(3) 0.41951(10) 0.0506(5) Uani 1 1 d . . .
C9 C -0.08468(17) 0.1595(3) 0.44267(11) 0.0582(6) Uani 1 1 d . . .
H9 H -0.1192 0.2371 0.4614 0.070 Uiso 1 1 calc R . .
B1 B 0.25529(17) 0.0977(3) 0.13336(11) 0.0440(5) Uani 1 1 d . . .
C10 C 0.31069(15) -0.0296(2) 0.18179(9) 0.0441(5) Uani 1 1 d . . .
C11 C 0.27379(17) -0.1751(3) 0.18924(10) 0.0512(5) Uani 1 1 d . . .
H11 H 0.2193 -0.2024 0.1624 0.061 Uiso 1 1 calc R . .
C12 C 0.31319(18) -0.2811(3) 0.23399(11) 0.0572(6) Uani 1 1 d . . .
H12 H 0.2859 -0.3786 0.2372 0.069 Uiso 1 1 calc R . .
C13 C 0.39219(17) -0.2445(3) 0.27379(11) 0.0569(6) Uani 1 1 d . . .
H13 H 0.4195 -0.3164 0.3046 0.068 Uiso 1 1 calc R . .
C14 C 0.43127(16) -0.1020(3) 0.26826(10) 0.0534(6) Uani 1 1 d . . .
H14 H 0.4857 -0.0757 0.2953 0.064 Uiso 1 1 calc R . .
C15 C 0.39057(15) 0.0028(3) 0.22300(9) 0.0469(5) Uani 1 1 d . . .
H15 H 0.4182 0.1001 0.2200 0.056 Uiso 1 1 calc R . .
C16 C 0.17590(15) 0.1599(2) 0.17874(9) 0.0423(5) Uani 1 1 d . . .
C17 C 0.08826(15) 0.0944(2) 0.17925(10) 0.0455(5) Uani 1 1 d . . .
H17 H 0.0704 0.0170 0.1480 0.055 Uiso 1 1 calc R . .
C18 C 0.02642(16) 0.1377(3) 0.22351(10) 0.0486(5) Uani 1 1 d . . .
H18 H -0.0323 0.0906 0.2217 0.058 Uiso 1 1 calc R . .
C19 C 0.05009(17) 0.2490(3) 0.27015(10) 0.0512(6) Uani 1 1 d . . .
H19 H 0.0077 0.2804 0.3000 0.061 Uiso 1 1 calc R . .
C20 C 0.13717(17) 0.3142(3) 0.27249(10) 0.0500(5) Uani 1 1 d . . .
H20 H 0.1553 0.3890 0.3049 0.060 Uiso 1 1 calc R . .
C21 C 0.19748(16) 0.2703(2) 0.22778(9) 0.0461(5) Uani 1 1 d . . .
H21 H 0.2564 0.3172 0.2303 0.055 Uiso 1 1 calc R . .
C22 C 0.32173(15) 0.2363(2) 0.11186(9) 0.0451(5) Uani 1 1 d . . .
C23 C 0.29087(18) 0.3865(3) 0.10347(11) 0.0548(6) Uani 1 1 d . . .
H23 H 0.2301 0.4101 0.1129 0.066 Uiso 1 1 calc R . .
C24 C 0.3451(2) 0.5025(3) 0.08206(12) 0.0663(7) Uani 1 1 d . . .
H24 H 0.3214 0.6032 0.0776 0.080 Uiso 1 1 calc R . .
C25 C 0.4332(2) 0.4723(3) 0.06722(11) 0.0651(7) Uani 1 1 d . . .
H25 H 0.4709 0.5518 0.0532 0.078 Uiso 1 1 calc R . .
C26 C 0.46620(17) 0.3248(3) 0.07304(10) 0.0584(6) Uani 1 1 d . . .
H26 H 0.5265 0.3021 0.0622 0.070 Uiso 1 1 calc R . .
C27 C 0.41150(15) 0.2102(3) 0.09470(10) 0.0501(5) Uani 1 1 d . . .
H27 H 0.4355 0.1096 0.0981 0.060 Uiso 1 1 calc R . .
C28 C 0.21569(15) 0.0222(2) 0.06245(9) 0.0434(5) Uani 1 1 d . . .
C29 C 0.13465(15) 0.0688(3) 0.02572(10) 0.0465(5) Uani 1 1 d . . .
H29 H 0.0959 0.1393 0.0450 0.056 Uiso 1 1 calc R . .
C30 C 0.10800(16) 0.0163(3) -0.03829(10) 0.0505(5) Uani 1 1 d . . .
H30 H 0.0520 0.0505 -0.0612 0.061 Uiso 1 1 calc R . .
C31 C 0.16335(17) -0.0855(3) -0.06807(10) 0.0517(6) Uani 1 1 d . . .
H31 H 0.1461 -0.1209 -0.1116 0.062 Uiso 1 1 calc R . .
C32 C 0.24451(16) -0.1348(3) -0.03324(10) 0.0502(5) Uani 1 1 d . . .
H32 H 0.2831 -0.2050 -0.0529 0.060 Uiso 1 1 calc R . .
C33 C 0.26958(15) -0.0817(2) 0.03044(9) 0.0459(5) Uani 1 1 d . . .
H33 H 0.3254 -0.1171 0.0532 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
N1 C3 1.328(3) . ?
N1 C1 1.379(3) . ?
N1 C4 1.479(3) . ?
N2 C3 1.329(3) . ?
N2 C2 1.384(3) . ?
N2 C7 1.473(3) . ?
C1 C2 1.351(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.448(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.170(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.466(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.177(3) . ?
C9 H9 0.9500 . ?
B1 C28 1.642(3) . ?
B1 C22 1.643(3) . ?
B1 C16 1.646(3) . ?
B1 C10 1.649(3) . ?
C10 C15 1.397(3) . ?
C10 C11 1.401(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.405(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.399(3) . ?
C22 C27 1.409(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.397(3) . ?
C28 C33 1.407(3) . ?
C29 C30 1.402(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153745
