#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061127.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_4061127
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049520j
_journal_year                    2004
_chemical_formula_moiety         'C46 H66 B2 Mg2 O4'
_chemical_formula_sum            'C46 H66 B2 Mg2 O4'
_chemical_formula_weight         753.23
_chemical_name_common            '[{Mg(thf)(Me)OBMes2}2]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.518(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9529(2)
_cell_length_b                   10.4052(2)
_cell_length_c                   15.4761(2)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2190.78(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.142
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Mg Mg 0.01313(5) 0.13213(6) 0.03914(5) 0.0256(2) Uani 1 1 d . . .
B B -0.11729(15) -0.0457(2) 0.08873(14) 0.0229(5) Uani 1 1 d . . .
O1 O -0.05453(9) -0.03112(13) 0.04729(9) 0.0246(3) Uani 1 1 d . . .
O2 O -0.08022(11) 0.27908(14) -0.02624(10) 0.0341(4) Uani 1 1 d . . .
C1 C -0.10813(13) -0.17158(19) 0.15149(13) 0.0232(4) Uani 1 1 d . . .
C2 C -0.02341(14) -0.19705(19) 0.23523(14) 0.0269(4) Uani 1 1 d . . .
C3 C -0.01635(15) -0.3105(2) 0.28575(15) 0.0325(5) Uani 1 1 d . . .
H3 H 0.0404 -0.3246 0.343 0.039 Uiso 1 1 calc R . .
C4 C -0.08904(16) -0.4030(2) 0.25544(16) 0.0357(5) Uani 1 1 d . . .
C5 C -0.17228(16) -0.3787(2) 0.17222(16) 0.0331(5) Uani 1 1 d . . .
H5 H -0.2226 -0.4419 0.1492 0.04 Uiso 1 1 calc R . .
C6 C -0.18370(14) -0.26507(19) 0.12207(14) 0.0263(4) Uani 1 1 d . . .
C7 C 0.06137(15) -0.1035(2) 0.27494(15) 0.0345(5) Uani 1 1 d . . .
H7A H 0.058 -0.057 0.3285 0.052 Uiso 1 1 calc R . .
H7B H 0.0575 -0.0422 0.2254 0.052 Uiso 1 1 calc R . .
H7C H 0.1236 -0.1507 0.2966 0.052 Uiso 1 1 calc R . .
C8 C -0.0804(2) -0.5255(3) 0.3110(2) 0.0572(7) Uani 1 1 d . . .
H8A H -0.0177 -0.526 0.3673 0.086 Uiso 0.5 1 calc PR . .
H8B H -0.0833 -0.5998 0.271 0.086 Uiso 0.5 1 calc PR . .
H8C H -0.1347 -0.5303 0.3308 0.086 Uiso 0.5 1 calc PR . .
H8D H -0.1394 -0.578 0.2787 0.086 Uiso 0.5 1 calc PR . .
H8E H -0.0738 -0.5042 0.3751 0.086 Uiso 0.5 1 calc PR . .
H8F H -0.0224 -0.5737 0.3152 0.086 Uiso 0.5 1 calc PR . .
C9 C -0.27764(15) -0.2448(2) 0.03401(16) 0.0361(5) Uani 1 1 d . . .
H9A H -0.3215 -0.3183 0.0254 0.054 Uiso 1 1 calc R . .
H9B H -0.2623 -0.2369 -0.0215 0.054 Uiso 1 1 calc R . .
H9C H -0.31 -0.1662 0.0411 0.054 Uiso 1 1 calc R . .
C10 C -0.19921(13) 0.06183(18) 0.07222(13) 0.0234(4) Uani 1 1 d . . .
C11 C -0.26777(14) 0.09446(19) -0.02072(13) 0.0261(4) Uani 1 1 d . . .
C12 C -0.33845(15) 0.1886(2) -0.03391(14) 0.0307(5) Uani 1 1 d . . .
H12 H -0.3842 0.2084 -0.0967 0.037 Uiso 1 1 calc R . .
C13 C -0.34443(15) 0.2544(2) 0.04131(15) 0.0307(5) Uani 1 1 d . . .
C14 C -0.27652(15) 0.2244(2) 0.13252(14) 0.0300(5) Uani 1 1 d . . .
H14 H -0.2787 0.2692 0.1851 0.036 Uiso 1 1 calc R . .
C15 C -0.20521(14) 0.12998(19) 0.14846(14) 0.0259(4) Uani 1 1 d . . .
C16 C -0.26828(16) 0.0295(2) -0.10845(14) 0.0336(5) Uani 1 1 d . . .
H16A H -0.3312 0.046 -0.1625 0.05 Uiso 1 1 calc R . .
H16B H -0.2595 -0.0633 -0.0974 0.05 Uiso 1 1 calc R . .
H16C H -0.2145 0.0638 -0.1222 0.05 Uiso 1 1 calc R . .
C17 C -0.42194(17) 0.3563(2) 0.02491(18) 0.0438(6) Uani 1 1 d . . .
H17A H -0.4627 0.3647 -0.0433 0.066 Uiso 0.5 1 calc PR . .
H17B H -0.39 0.4387 0.0501 0.066 Uiso 0.5 1 calc PR . .
H17C H -0.4634 0.3316 0.0573 0.066 Uiso 0.5 1 calc PR . .
H17D H -0.4147 0.3919 0.0861 0.066 Uiso 0.5 1 calc PR . .
H17E H -0.4874 0.3179 -0.0074 0.066 Uiso 0.5 1 calc PR . .
H17F H -0.414 0.425 -0.0146 0.066 Uiso 0.5 1 calc PR . .
C18 C -0.13168(16) 0.1059(2) 0.24981(14) 0.0345(5) Uani 1 1 d . . .
H18A H -0.1479 0.16 0.2931 0.052 Uiso 1 1 calc R . .
H18B H -0.0654 0.1269 0.256 0.052 Uiso 1 1 calc R . .
H18C H -0.1342 0.0153 0.2658 0.052 Uiso 1 1 calc R . .
C19 C -0.10987(18) 0.3695(2) 0.02908(16) 0.0383(5) Uani 1 1 d . . .
H19A H -0.0516 0.4047 0.0826 0.046 Uiso 1 1 calc R . .
H19B H -0.153 0.327 0.0547 0.046 Uiso 1 1 calc R . .
C20 C -0.1638(4) 0.4729(3) -0.0387(3) 0.1075(17) Uani 1 1 d . . .
H20A H -0.2318 0.479 -0.0438 0.129 Uiso 1 1 calc R . .
H20B H -0.1309 0.5566 -0.0158 0.129 Uiso 1 1 calc R . .
C21 C -0.1651(3) 0.4448(3) -0.1262(2) 0.0908(13) Uani 1 1 d . . .
H21A H -0.1293 0.5125 -0.1441 0.109 Uiso 1 1 calc R . .
H21B H -0.2338 0.4433 -0.1746 0.109 Uiso 1 1 calc R . .
C22 C -0.1196(2) 0.3220(3) -0.12370(17) 0.0564(8) Uani 1 1 d . . .
H22A H -0.0665 0.3305 -0.1457 0.068 Uiso 1 1 calc R . .
H22B H -0.1687 0.2598 -0.1653 0.068 Uiso 1 1 calc R . .
C23 C 0.11575(19) 0.2104(2) 0.16860(17) 0.0473(6) Uani 1 1 d . . .
H23A H 0.1495 0.1405 0.2125 0.071 Uiso 1 1 calc R . .
H23B H 0.0812 0.2646 0.1967 0.071 Uiso 1 1 calc R . .
H23C H 0.164 0.2623 0.1565 0.071 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
Mg O1 1.9910(14) 3 ?
Mg O1 2.0077(15) . ?
Mg O2 2.0342(15) . ?
Mg C23 2.117(2) . ?
B O1 1.347(2) . ?
B C10 1.599(3) . ?
B C1 1.602(3) . ?
O1 Mg 1.9910(14) 3 ?
O2 C22 1.443(3) . ?
O2 C19 1.459(2) . ?
C1 C2 1.411(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.512(3) . ?
C3 C4 1.380(3) . ?
C4 C5 1.393(3) . ?
C4 C8 1.514(3) . ?
C5 C6 1.386(3) . ?
C6 C9 1.512(3) . ?
C10 C15 1.411(3) . ?
C10 C11 1.418(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.514(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.390(3) . ?
C13 C17 1.513(3) . ?
C14 C15 1.395(3) . ?
C15 C18 1.517(3) . ?
C19 C20 1.485(4) . ?
C20 C21 1.376(4) . ?
C21 C22 1.441(4) . ?
