#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006176.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_2006176
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 751
_journal_page_last 753
_publ_section_title
;
Benzyltrimethylammonium Tetramethoxoborate
;
loop_
_publ_author_name
 'Clegg, William'
 'Errington, R. John'
 'Carmalt, Claire J.'
_chemical_formula_moiety 'C10 H16 N +, C4 H12 B O4 -'
_chemical_formula_sum 'C14 H28 B N O4'
_chemical_formula_iupac 'C10 H16 N 1+, C4 H12 B O4 1-'
_chemical_formula_weight 285.18
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 42/n'
_symmetry_space_group_name_Hall '-P 4bc'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y, x+1/2, z+1/2'
 'y+1/2, -x, z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y, -x-1/2, -z-1/2'
 '-y-1/2, x, -z-1/2'
_cell_length_a 16.178(2)
_cell_length_b 16.178(2)
_cell_length_c 12.462(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3261.7(10)
_cell_formula_units_Z 8
_cell_measurement_temperature 160(2)
_exptl_crystal_density_diffrn 1.162
_diffrn_ambient_temperature 160(2)
_refine_ls_R_factor_obs  .0496
_refine_ls_wR_factor_obs  .1125
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 B  -.03848(16)  .27831(16)  .1039(3)  .0352(7) Uani d . 1 . B
 O1  .03833(10)  .32415(9)  .12014(15)  .0387(5) Uani d . 1 . O
 C1  .10021(15)  .28196(15)  .1780(2)  .0431(7) Uani d . 1 . C
 H1A  .1459  .3199  .1934  .065 Uiso calc R 1 . H
 H1B  .1206  .2354  .1352  .065 Uiso calc R 1 . H
 H1C  .0771  .2613  .2455  .065 Uiso calc R 1 . H
 O2  -.02401(10)  .19508(9)  .06022(17)  .0426(5) Uani d . 1 . O
 C2  .01737(18)  .19195(16)  -.0386(2)  .0506(7) Uani d . 1 . C
 H2A  -.0221  .2018  -.0968  .076 Uiso calc R 1 . H
 H2B  .0427  .1374  -.0477  .076 Uiso calc R 1 . H
 H2C  .0605  .2345  -.0403  .076 Uiso calc R 1 . H
 O3  -.08276(11)  .25880(11)  .20409(17)  .0525(6) Uani d . 1 . O
 C3  -.12946(16)  .31960(17)  .2551(3)  .0499(7) Uani d . 1 . C
 H3A  -.1024  .3355  .3224  .075 Uiso calc R 1 . H
 H3B  -.1848  .2980  .2706  .075 Uiso calc R 1 . H
 H3C  -.1340  .3680  .2082  .075 Uiso calc R 1 . H
 O4  -.08516(9)  .33185(9)  .03112(15)  .0388(5) Uani d . 1 . O
 C4  -.16417(15)  .30112(17)  .0026(3)  .0533(8) Uani d . 1 . C
 H4A  -.1598  .2423  -.0155  .080 Uiso calc R 1 . H
 H4B  -.1851  .3317  -.0596  .080 Uiso calc R 1 . H
 H4C  -.2022  .3081  .0631  .080 Uiso calc R 1 . H
 N  .03898(11)  .54159(11)  .20725(17)  .0310(5) Uani d . 1 . N
 C5  .10758(14)  .51333(14)  .1344(2)  .0355(6) Uani d . 1 . C
 H5A  .1097  .5490  .0710  .053 Uiso calc R 1 . H
 H5B  .0974  .4561  .1122  .053 Uiso calc R 1 . H
 H5C  .1604  .5164  .1728  .053 Uiso calc R 1 . H
 C6  .03431(15)  .48383(14)  .3009(2)  .0364(6) Uani d . 1 . C
 H6A  .0859  .4868  .3420  .055 Uiso calc R 1 . H
 H6B  .0261  .4272  .2750  .055 Uiso calc R 1 . H
 H6C  -.0121  .4996  .3470  .055 Uiso calc R 1 . H
 C7  -.04050(14)  .53904(15)  .1456(2)  .0394(6) Uani d . 1 . C
 H7A  -.0374  .5777  .0852  .059 Uiso calc R 1 . H
 H7B  -.0863  .5549  .1929  .059 Uiso calc R 1 . H
 H7C  -.0498  .4829  .1186  .059 Uiso calc R 1 . H
 C8  .05982(14)  .62923(13)  .2433(2)  .0346(6) Uani d . 1 . C
 H8A  .1167  .6294  .2727  .041 Uiso calc R 1 . H
 H8B  .0595  .6657  .1795  .041 Uiso calc R 1 . H
 C9  .00244(14)  .66534(13)  .3263(2)  .0346(6) Uani d . 1 . C
 C10  -.07006(14)  .70635(14)  .2968(2)  .0379(6) Uani d . 1 . C
 H10  -.0850  .7103  .2233  .045 Uiso calc R 1 . H
 C11  -.12033(16)  .74128(15)  .3748(3)  .0477(7) Uani d . 1 . C
 H11  -.1699  .7684  .3542  .057 Uiso calc R 1 . H
 C12  -.09906(18)  .73698(16)  .4818(3)  .0516(8) Uani d . 1 . C
 H12  -.1337  .7612  .5347  .062 Uiso calc R 1 . H
 C13  -.02700(18)  .69724(16)  .5115(3)  .0505(7) Uani d . 1 . C
 H13  -.0119  .6944  .5851  .061 Uiso calc R 1 . H
 C14  .02336(16)  .66151(15)  .4345(2)  .0424(7) Uani d . 1 . C
 H14  .0727  .6341  .4557  .051 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 B  .0339(14)  .0279(13)  .0439(19)  -.0018(11)  .0020(13)  .0081(12)
 O1  .0363(9)  .0287(8)  .0511(12)  -.0025(7)  -.0086(8)  .0059(8)
 C1  .0382(13)  .0395(13)  .0516(18)  .0013(11)  -.0076(13)  .0051(13)
 O2  .0456(10)  .0261(8)  .0562(13)  -.0046(7)  -.0017(9)  .0037(8)
 C2  .0589(17)  .0399(14)  .0531(19)  .0068(13)  -.0031(15)  -.0099(13)
 O3  .0525(11)  .0460(10)  .0591(13)  .0110(9)  .0150(10)  .0171(10)
 C3  .0411(14)  .0500(15)  .059(2)  -.0003(12)  .0108(14)  .0009(15)
 O4  .0287(8)  .0335(8)  .0542(12)  -.0042(6)  -.0038(8)  .0111(8)
 C4  .0336(13)  .0503(15)  .076(2)  -.0074(11)  -.0050(14)  .0157(16)
 N  .0280(9)  .0289(9)  .0362(12)  .0003(7)  -.0047(9)  -.0016(9)
 C5  .0348(12)  .0325(12)  .0393(15)  .0042(10)  .0022(11)  -.0014(11)
 C6  .0398(13)  .0310(12)  .0383(15)  -.0007(10)  -.0012(12)  .0029(11)
 C7  .0326(12)  .0391(13)  .0466(17)  .0004(10)  -.0118(12)  -.0034(12)
 C8  .0303(11)  .0256(11)  .0479(16)  -.0021(9)  -.0028(11)  -.0009(11)
 C9  .0307(11)  .0250(11)  .0481(17)  -.0018(9)  -.0027(11)  .0013(11)
 C10  .0347(12)  .0326(12)  .0463(16)  .0003(10)  -.0012(12)  .0011(12)
 C11  .0377(13)  .0325(12)  .073(2)  .0053(10)  .0088(15)  .0013(14)
 C12  .0548(17)  .0400(14)  .060(2)  -.0017(12)  .0154(15)  -.0108(14)
 C13  .0613(17)  .0410(14)  .0493(19)  .0011(13)  .0019(15)  -.0063(14)
 C14  .0421(13)  .0331(12)  .0519(18)  .0009(10)  -.0071(13)  -.0047(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 B O1 . 1.461(3) yes
 B O2 . 1.471(3) yes
 B O3 . 1.473(3) yes
 B O4 . 1.464(3) yes
 O1 C1 . 1.410(3) yes
 O2 C2 . 1.403(3) yes
 O3 C3 . 1.394(3) yes
 O4 C4 . 1.417(3) yes
 N C5 . 1.505(3) no
 N C6 . 1.497(3) no
 N C7 . 1.498(3) no
 N C8 . 1.525(3) no
 C8 C9 . 1.508(4) no
 C9 C14 . 1.391(4) no
 C9 C10 . 1.397(3) no
 C10 C11 . 1.387(4) no
 C11 C12 . 1.379(4) no
 C12 C13 . 1.382(4) no
 C13 C14 . 1.385(4) no