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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101054.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_7101054
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         'C20 H20 Cl2 Mg N4'
_chemical_formula_sum            'C20 H20 Cl2 Mg N4'
_chemical_formula_weight         411.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.8540(10)
_cell_angle_beta                 78.9020(10)
_cell_angle_gamma                77.6580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1636(2)
_cell_length_b                   9.2462(2)
_cell_length_c                   13.4528(3)
_cell_measurement_temperature    180(2)
_cell_volume                     1063.47(4)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.285
_cod_database_code               7101054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1_1 Cl 0.23082(6) -0.19475(6) -0.01657(5) 0.04716(16) Uani 1 1 d . . .
Mg1_1 Mg 0.0000 0.0000 0.0000 0.0378(2) Uani 1 2 d S . .
N1_1 N -0.1425(2) -0.1805(2) 0.02318(16) 0.0445(4) Uani 1 1 d . . .
N2_1 N 0.0091(2) -0.0401(2) 0.17346(15) 0.0448(4) Uani 1 1 d . . .
C1_1 C -0.2748(3) -0.1468(3) -0.0120(2) 0.0603(7) Uani 1 1 d . . .
H1_1 H -0.3083 -0.0448 -0.0466 0.072 Uiso 1 1 calc R . .
C2_1 C -0.3661(3) -0.2536(4) -0.0003(3) 0.0720(8) Uani 1 1 d . . .
H2_1 H -0.4603 -0.2249 -0.0259 0.086 Uiso 1 1 calc R . .
C3_1 C -0.3183(3) -0.4013(4) 0.0486(2) 0.0664(8) Uani 1 1 d . . .
H3_1 H -0.3784 -0.4769 0.0571 0.080 Uiso 1 1 calc R . .
C4_1 C -0.1837(4) -0.4377(3) 0.0847(3) 0.0697(8) Uani 1 1 d . . .
H4_1 H -0.1481 -0.5392 0.1191 0.084 Uiso 1 1 calc R . .
C5_1 C -0.0991(3) -0.3250(3) 0.0705(2) 0.0579(6) Uani 1 1 d . . .
H5_1 H -0.0049 -0.3520 0.0960 0.070 Uiso 1 1 calc R . .
C6_1 C 0.0879(5) -0.1636(3) 0.2264(2) 0.0871(12) Uani 1 1 d . . .
H6_1 H 0.1406 -0.2397 0.1906 0.105 Uiso 1 1 calc R . .
C7_1 C 0.0975(7) -0.1875(4) 0.3301(3) 0.142(2) Uani 1 1 d . . .
H7_1 H 0.1560 -0.2780 0.3645 0.171 Uiso 1 1 calc R . .
C8_1 C 0.0224(6) -0.0806(4) 0.3833(3) 0.1166(18) Uani 1 1 d . . .
H8_1 H 0.0256 -0.0958 0.4556 0.140 Uiso 1 1 calc R . .
C9_1 C -0.0576(4) 0.0490(3) 0.3302(2) 0.0727(8) Uani 1 1 d . . .
H9_1 H -0.1097 0.1270 0.3644 0.087 Uiso 1 1 calc R . .
C10_1 C -0.0613(3) 0.0645(3) 0.2268(2) 0.0541(6) Uani 1 1 d . . .
H10_1 H -0.1173 0.1552 0.1907 0.065 Uiso 1 1 calc R . .
Mg1_2 Mg -0.5000 -0.5000 0.5000 0.0376(2) Uani 1 2 d S . .
Cl1_2 Cl -0.27019(6) -0.59365(7) 0.39009(5) 0.05283(17) Uani 1 1 d . . .
N1_2 N -0.3579(2) -0.4489(2) 0.60177(16) 0.0456(4) Uani 1 1 d . . .
N2_2 N -0.4945(2) -0.2589(2) 0.39937(16) 0.0471(4) Uani 1 1 d . . .
C1_2 C -0.3975(3) -0.4694(3) 0.7044(2) 0.0580(6) Uani 1 1 d . . .
H1_2 H -0.4923 -0.4991 0.7344 0.070 Uiso 1 1 calc R . .
C2_2 C -0.3075(4) -0.4496(4) 0.7694(3) 0.0768(9) Uani 1 1 d . . .
H2_2 H -0.3390 -0.4679 0.8424 0.092 Uiso 1 1 calc R . .
C3_2 C -0.1721(4) -0.4033(4) 0.7271(3) 0.0799(10) Uani 1 1 d . . .
H3_2 H -0.1087 -0.3872 0.7699 0.096 Uiso 1 1 calc R . .
C4_2 C -0.1303(3) -0.3806(4) 0.6218(3) 0.0739(9) Uani 1 1 d . . .
H4_2 H -0.0368 -0.3488 0.5904 0.089 Uiso 1 1 calc R . .
C5_2 C -0.2247(3) -0.4041(3) 0.5618(3) 0.0589(6) Uani 1 1 d . . .
H5_2 H -0.1942 -0.3879 0.4887 0.071 Uiso 1 1 calc R . .
C6_2 C -0.5715(5) -0.1397(4) 0.4337(4) 0.123(2) Uani 1 1 d . . .
H6_2 H -0.6321 -0.1568 0.5000 0.148 Uiso 1 1 calc R . .
C7_2 C -0.5689(7) 0.0094(4) 0.3785(5) 0.164(3) Uani 1 1 d . . .
H7_2 H -0.6260 0.0914 0.4072 0.196 Uiso 1 1 calc R . .
C8_2 C -0.4848(5) 0.0370(4) 0.2840(3) 0.1033(14) Uani 1 1 d . . .
H8_2 H -0.4865 0.1377 0.2426 0.124 Uiso 1 1 calc R . .
C9_2 C -0.4000(4) -0.0803(4) 0.2508(3) 0.0793(9) Uani 1 1 d . . .
H9_2 H -0.3340 -0.0647 0.1867 0.095 Uiso 1 1 calc R . .
C10_2 C -0.4076(4) -0.2248(3) 0.3093(2) 0.0672(8) Uani 1 1 d . . .
H10_2 H -0.3454 -0.3068 0.2829 0.081 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
Cl1_1 Mg1_1 2.4832(5) . ?
Mg1_1 N1_1 2.2561(18) . ?
Mg1_1 N1_1 2.2561(18) 2 ?
Mg1_1 N2_1 2.2803(19) 2 ?
Mg1_1 N2_1 2.2803(19) . ?
Mg1_1 Cl1_1 2.4832(5) 2 ?
N1_1 C1_1 1.332(3) . ?
N1_1 C5_1 1.333(3) . ?
N2_1 C6_1 1.324(3) . ?
N2_1 C10_1 1.335(3) . ?
C1_1 C2_1 1.386(4) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.369(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.355(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.381(4) . ?
C4_1 H4_1 0.9500 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.371(4) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.362(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.365(4) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.367(4) . ?
C9_1 H9_1 0.9500 . ?
C10_1 H10_1 0.9500 . ?
Mg1_2 N1_2 2.2539(19) 2_446 ?
Mg1_2 N1_2 2.2539(19) . ?
Mg1_2 N2_2 2.2908(19) 2_446 ?
Mg1_2 N2_2 2.2908(19) . ?
Mg1_2 Cl1_2 2.4620(5) 2_446 ?
Mg1_2 Cl1_2 2.4620(5) . ?
N1_2 C1_2 1.332(3) . ?
N1_2 C5_2 1.341(3) . ?
N2_2 C6_2 1.317(4) . ?
N2_2 C10_2 1.318(3) . ?
C1_2 C2_2 1.379(4) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.370(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.365(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.374(4) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.388(5) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.346(6) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.319(5) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.371(4) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
