#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061611.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_4061611
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C21 H24 B P'
_chemical_formula_weight         318.18
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7750(10)
_cell_length_b                   13.8610(10)
_cell_length_c                   15.1550(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1843.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.147
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4061611
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.11595(6) 0.12710(4) 0.24079(3) 0.05518(16) Uani 1 d . . .
B B -0.0399(4) 0.2116(2) 0.19866(19) 0.0746(8) Uani 1 d . . .
H1B H -0.0760 0.1891 0.1425 0.089 Uiso 1 calc R . .
H1BA H 0.0008 0.2755 0.1923 0.089 Uiso 1 calc R . .
H1BB H -0.1228 0.2127 0.2400 0.089 Uiso 1 calc R . .
C1 C 0.2779(3) 0.11923(16) 0.16655(11) 0.0567(5) Uani 1 d . . .
C2 C 0.2576(3) 0.16249(18) 0.08403(15) 0.0704(6) Uani 1 d . . .
H2 H 0.139(3) 0.189(2) 0.0826(17) 0.084 Uiso 1 d . . .
C3 C 0.3735(4) 0.1598(2) 0.02177(15) 0.0809(8) Uani 1 d . . .
H3 H 0.380(4) 0.205(2) -0.0369(17) 0.097 Uiso 1 d . . .
C4 C 0.5070(4) 0.1171(2) 0.04018(16) 0.0801(8) Uani 1 d . . .
H4 H 0.585(4) 0.123(2) 0.0113(18) 0.096 Uiso 1 d . . .
C5 C 0.5320(4) 0.0740(2) 0.12174(17) 0.0764(7) Uani 1 d . . .
H5 H 0.638(3) 0.025(2) 0.1382(17) 0.092 Uiso 1 d . . .
C6 C 0.4149(3) 0.07297(16) 0.18585(14) 0.0610(5) Uani 1 d . . .
C7 C 0.4488(3) 0.02107(16) 0.26981(15) 0.0615(5) Uani 1 d . . .
C8 C 0.5167(3) 0.0698(2) 0.33988(15) 0.0726(7) Uani 1 d . . .
H8 H 0.538(3) 0.136(2) 0.3387(18) 0.087 Uiso 1 d . . .
C9 C 0.5526(3) 0.0175(3) 0.41548(18) 0.0843(8) Uani 1 d . . .
H9 H 0.5967 0.0491 0.4632 0.101 Uiso 1 calc R . .
C10 C 0.5250(4) -0.0781(3) 0.4211(2) 0.0960(10) Uani 1 d . . .
H10 H 0.5502 -0.1116 0.4722 0.115 Uiso 1 calc R . .
C11 C 0.4604(4) -0.1254(2) 0.3519(2) 0.0999(10) Uani 1 d . . .
H11 H 0.4426 -0.1914 0.3557 0.120 Uiso 1 calc R . .
C12 C 0.4214(4) -0.07651(19) 0.27683(18) 0.0812(7) Uani 1 d . . .
H12 H 0.3761 -0.1094 0.2302 0.097 Uiso 1 calc R . .
C13 C 0.1881(3) 0.17065(18) 0.34366(13) 0.0613(6) Uani 1 d . . .
C14 C 0.2621(3) 0.25805(19) 0.34565(17) 0.0772(7) Uani 1 d . . .
H14 H 0.2757 0.2923 0.2935 0.093 Uiso 1 calc R . .
C15 C 0.3168(4) 0.2960(3) 0.4242(3) 0.1074(11) Uani 1 d . . .
H15 H 0.389(4) 0.358(3) 0.415(2) 0.129 Uiso 1 d . . .
C16 C 0.2971(5) 0.2486(4) 0.5023(2) 0.1242(15) Uani 1 d . . .
H16 H 0.383(5) 0.284(3) 0.547(2) 0.149 Uiso 1 d . . .
C17 C 0.2244(4) 0.1611(4) 0.50053(19) 0.1124(13) Uani 1 d . . .
H17 H 0.2113 0.1277 0.5532 0.135 Uiso 1 calc R . .
C18 C 0.1698(3) 0.1209(3) 0.42328(16) 0.0829(8) Uani 1 d . . .
H18 H 0.107(4) 0.072(2) 0.433(2) 0.099 Uiso 1 d . . .
C19 C 0.0436(3) 0.00469(16) 0.25732(16) 0.0629(5) Uani 1 d . . .
H19 H 0.119(3) -0.0341(18) 0.2849(16) 0.075 Uiso 1 d . . .
C20 C -0.1096(3) 0.0046(2) 0.30579(18) 0.0807(7) Uani 1 d . . .
H20 H -0.0976 0.0340 0.3627 0.097 Uiso 1 calc R . .
H20A H -0.1443 -0.0606 0.3130 0.097 Uiso 1 calc R . .
H20B H -0.1831 0.0403 0.2721 0.097 Uiso 1 calc R . .
C21 C 0.0255(4) -0.0429(2) 0.16740(18) 0.0882(9) Uani 1 d . . .
H21 H 0.1242 -0.0559 0.1429 0.106 Uiso 1 calc R . .
H21A H -0.0296 -0.0006 0.1288 0.106 Uiso 1 calc R . .
H21B H -0.0297 -0.1023 0.1739 0.106 Uiso 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
P C13 1.788(2) . ?
P C1 1.816(2) . ?
P C19 1.829(2) . ?
P B 1.910(3) . ?
B H1B 0.9600 . ?
B H1BA 0.9600 . ?
B H1BB 0.9600 . ?
C1 C6 1.394(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.388(4) . ?
C2 H2 1.10(3) . ?
C3 C4 1.342(4) . ?
C3 H3 1.09(3) . ?
C4 C5 1.390(4) . ?
C4 H4 0.81(3) . ?
C5 C6 1.414(3) . ?
C5 H5 1.18(3) . ?
C6 C7 1.492(3) . ?
C7 C12 1.378(3) . ?
C7 C8 1.393(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.93(3) . ?
C9 C10 1.350(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(4) . ?
C13 C18 1.399(3) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(6) . ?
C15 H15 1.07(4) . ?
C16 C17 1.370(7) . ?
C16 H16 1.13(4) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.88(3) . ?
C19 C21 1.522(4) . ?
C19 C20 1.532(3) . ?
C19 H19 0.95(3) . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C21 H21 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
