#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101053.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_7101053
loop_
_publ_author_name
'Richard A. Layfield'
'Thomas H. Bullock'
'Felipe Garcia'
'Simon M. Humphrey'
'Peter Schuler'
_publ_section_title
;
The cationic cluster Grignard [{MgCl(thf)2}3(mu3-C3H5)2]+
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602059c
_journal_year                    2006
_chemical_formula_moiety         '2(C30 H58 Cl3 Mg3 O6), C12 H20 Mg1'
_chemical_formula_sum            'C72 H136 Cl6 Mg7 O12'
_chemical_formula_weight         1576.68
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2467(4)
_cell_length_b                   24.4885(5)
_cell_length_c                   19.6433(4)
_cell_measurement_temperature    230(2)
_cell_volume                     10701.4(4)
_diffrn_ambient_temperature      230(2)
_exptl_crystal_density_diffrn    0.979
_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               7101053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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
Mg1 Mg 0.27013(7) 0.19731(6) 0.42552(7) 0.0602(6) Uani 1 1 d . . .
Mg2 Mg 0.22291(10) 0.29213(8) 0.5000 0.0600(7) Uani 1 2 d S . .
Cl1 Cl 0.22660(6) 0.28198(5) 0.37276(6) 0.0693(5) Uani 1 1 d . . .
Cl2 Cl 0.30905(9) 0.12265(6) 0.5000 0.0751(6) Uani 1 2 d S . .
C1 C 0.2047(2) 0.20862(16) 0.5000 0.0318(10) Uani 1 2 d S . .
H1A H 0.2237 0.1950 0.4577 0.038 Uiso 1 1 calc R A 1
C2 C 0.1467(4) 0.1842(3) 0.5000 0.083(2) Uani 0.42(2) 2 d SP B 1
H2 H 0.1125 0.2067 0.5000 0.099 Uiso 0.42(2) 2 calc SPR B 1
C3 C 0.1395(10) 0.1285(7) 0.5000 0.082(7) Uani 0.42(2) 2 d SP B 1
H3A H 0.1734 0.1056 0.5000 0.098 Uiso 0.42(2) 2 calc SPR B 1
H3B H 0.1007 0.1133 0.5000 0.098 Uiso 0.42(2) 2 calc SPR B 1
C2' C 0.1467(4) 0.1842(3) 0.5000 0.083(2) Uani 0.58(2) 2 d SP B -2
H2' H 0.1350 0.1621 0.5368 0.099 Uiso 0.289(11) 1 calc PR B -2
C3' C 0.1093(13) 0.1921(10) 0.4495(17) 0.141(12) Uani 0.289(11) 1 d P B -2
H3'A H 0.1207 0.2141 0.4125 0.212 Uiso 0.289(11) 1 calc PR B -2
H3'B H 0.0711 0.1757 0.4502 0.212 Uiso 0.289(11) 1 calc PR B -2
C4 C 0.3042(2) 0.24969(16) 0.5000 0.0301(10) Uani 1 2 d S . .
H4A H 0.3002 0.2302 0.4567 0.036 Uiso 0.50 1 calc PR C -1
H4B H 0.2764 0.2806 0.4978 0.036 Uiso 1 2 calc SR C -1
C5 C 0.3597(5) 0.2713(4) 0.5000 0.109(3) Uani 1 2 d S . .
H5 H 0.3863 0.2614 0.5350 0.131 Uiso 0.50 1 calc PR D -1
C6 C 0.3783(7) 0.3060(5) 0.4530(7) 0.101(4) Uani 0.50 1 d P E -1
H6A H 0.3524 0.3165 0.4176 0.151 Uiso 0.50 1 calc PR E -1
H6B H 0.4176 0.3201 0.4550 0.151 Uiso 0.50 1 calc PR E -1
O1 O 0.34414(16) 0.19553(14) 0.36076(16) 0.0766(10) Uani 1 1 d . . .
C7 C 0.3494(4) 0.2225(4) 0.2977(3) 0.141(3) Uani 1 1 d . . .
H7A H 0.3487 0.2621 0.3050 0.169 Uiso 1 1 calc R . .
H7B H 0.3153 0.2128 0.2687 0.169 Uiso 1 1 calc R . .
C8 C 0.4036(4) 0.2077(4) 0.2649(4) 0.136(3) Uani 1 1 d . . .
H8A H 0.4237 0.2401 0.2466 0.163 Uiso 1 1 calc R . .
H8B H 0.3956 0.1823 0.2275 0.163 Uiso 1 1 calc R . .
C9 C 0.4406(4) 0.1819(4) 0.3167(4) 0.133(3) Uani 1 1 d . . .
H9A H 0.4687 0.2082 0.3366 0.159 Uiso 1 1 calc R . .
H9B H 0.4634 0.1514 0.2974 0.159 Uiso 1 1 calc R . .
C10 C 0.3982(4) 0.1625(3) 0.3677(4) 0.128(3) Uani 1 1 d . . .
H10A H 0.4152 0.1666 0.4135 0.154 Uiso 1 1 calc R . .
H10B H 0.3889 0.1238 0.3602 0.154 Uiso 1 1 calc R . .
O2 O 0.22661(18) 0.14442(14) 0.35937(18) 0.0824(11) Uani 1 1 d . . .
C11 C 0.2355(9) 0.0895(3) 0.3522(7) 0.270(10) Uani 1 1 d . . .
H11A H 0.2088 0.0691 0.3826 0.324 Uiso 1 1 calc R . .
H11B H 0.2772 0.0799 0.3629 0.324 Uiso 1 1 calc R . .
C12 C 0.2216(8) 0.0771(6) 0.2795(9) 0.249(9) Uani 1 1 d . . .
H12A H 0.2587 0.0749 0.2528 0.299 Uiso 1 1 calc R . .
H12B H 0.2003 0.0422 0.2758 0.299 Uiso 1 1 calc R . .
C13 C 0.1859(6) 0.1191(5) 0.2558(5) 0.170(5) Uani 1 1 d . . .
H13A H 0.2038 0.1365 0.2157 0.204 Uiso 1 1 calc R . .
H13B H 0.1456 0.1060 0.2441 0.204 Uiso 1 1 calc R . .
C14 C 0.1840(6) 0.1535(4) 0.3083(5) 0.177(5) Uani 1 1 d . . .
H14A H 0.1439 0.1515 0.3288 0.212 Uiso 1 1 calc R . .
H14B H 0.1893 0.1907 0.2910 0.212 Uiso 1 1 calc R . .
O3 O 0.1350(2) 0.3227(2) 0.5000 0.0802(14) Uani 1 2 d S . .
C15 C 0.1002(4) 0.3382(5) 0.4433(4) 0.174(5) Uani 1 1 d . B .
H15A H 0.1197 0.3685 0.4192 0.209 Uiso 1 1 calc R . .
H15B H 0.0963 0.3075 0.4117 0.209 Uiso 1 1 calc R . .
C16 C 0.0442(5) 0.3541(7) 0.4662(5) 0.232(7) Uani 1 1 d . . .
H16A H 0.0348 0.3908 0.4493 0.278 Uiso 1 1 calc R B .
H16B H 0.0135 0.3289 0.4493 0.278 Uiso 1 1 calc R . .
O4 O 0.2545(3) 0.37207(19) 0.5000 0.0926(17) Uani 1 2 d S . .
C17 C 0.2669(9) 0.4036(4) 0.4413(5) 0.222(8) Uani 1 1 d . B .
H17A H 0.2336 0.4017 0.4087 0.266 Uiso 1 1 calc R . .
H17B H 0.3039 0.3912 0.4190 0.266 Uiso 1 1 calc R . .
C18 C 0.2741(7) 0.4612(4) 0.4693(7) 0.253(10) Uani 1 1 d . . .
H18A H 0.3120 0.4768 0.4527 0.303 Uiso 1 1 calc R B .
H18B H 0.2412 0.4842 0.4527 0.303 Uiso 1 1 calc R . .
Mg3 Mg 0.5000 0.0000 0.7500 0.0938(12) Uani 1 4 d S . .
C19 C 0.5525(5) -0.0471(3) 0.8079(5) 0.156(4) Uani 1 1 d . . .
H19A H 0.5268 -0.0695 0.8373 0.188 Uiso 1 1 calc R . .
H19B H 0.5751 -0.0719 0.7782 0.188 Uiso 1 1 calc R . .
C20 C 0.5973(8) -0.0157(4) 0.8529(8) 0.230(7) Uani 1 1 d . . .
H20 H 0.6348 -0.0157 0.8308 0.276 Uiso 1 1 calc RD . .
C21 C 0.6023(10) 0.0069(6) 0.9017(8) 0.325(15) Uani 1 1 d D . .
H21A H 0.5690 0.0110 0.9309 0.390 Uiso 1 1 calc R . .
H21B H 0.6397 0.0219 0.9138 0.390 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
Mg1 O2 2.074(4) . ?
Mg1 O1 2.081(4) . ?
Mg1 Cl2 2.4965(18) . ?
Mg1 Cl1 2.5122(18) . ?
Mg1 Mg1 2.926(3) 10_556 ?
Mg1 Mg2 2.939(2) . ?
Mg2 O4 2.080(5) . ?
Mg2 C1 2.085(4) . ?
Mg2 O3 2.094(5) . ?
Mg2 Cl1 2.5131(11) . ?
Mg2 Cl1 2.5131(11) 10_556 ?
Mg2 Mg1 2.939(2) 10_556 ?
Cl2 Mg1 2.4965(18) 10_556 ?
C1 C2 1.423(10) . ?
C1 Mg1 2.082(4) 10_556 ?
C1 H1A 0.9900 . ?
C2 C3 1.374(19) . ?
C2 H2 0.9400 . ?
C3 H3A 0.9400 . ?
C3 H3B 0.9400 . ?
C3' H3'A 0.9400 . ?
C3' H3'B 0.9400 . ?
C4 C5 1.342(12) . ?
C4 Mg1 2.089(3) 10_556 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.320(13) 10_556 ?
C5 C6 1.320(13) . ?
C5 H5 0.9400 . ?
C6 H6A 0.9400 . ?
C6 H6B 0.9400 . ?
O1 C7 1.408(7) . ?
O1 C10 1.456(8) . ?
C7 C8 1.412(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.454(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.455(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
O2 C11 1.366(9) . ?
O2 C14 1.398(9) . ?
C11 C12 1.494(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.380(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.333(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
O3 C15 1.409(7) . ?
O3 C15 1.409(7) 10_556 ?
C15 C16 1.381(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C16 1.326(19) 10_556 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
O4 C17 1.414(9) 10_556 ?
O4 C17 1.414(9) . ?
C17 C18 1.524(14) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C18 1.21(3) 10_556 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
Mg3 C19 1.996(8) 7_546 ?
Mg3 C19 1.996(8) . ?
Mg3 C19 1.996(8) 2_655 ?
Mg3 C19 1.996(8) 8_446 ?
C19 C20 1.538(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.113(12) . ?
C20 H20 0.9400 . ?
C21 H21A 0.9400 . ?
C21 H21B 0.9400 . ?
