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#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100682.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_4100682
loop_
_publ_author_name
' Toshiya Hozumi '
' Kazuhito Hashimoto '
' Ohkoshi Shin-ichi '
_publ_section_title
;
Electrochemical synthesis, crystal structure, and photomagnetic properties
 of a three-dimensional cyano-bridged copper-molybdenum complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044512f
_journal_year                    2005
_chemical_formula_moiety         'C20 H30 Cl N O2 Ti'
_chemical_formula_sum            'C20 H30 Cl N O2 Ti'
_chemical_formula_weight         399.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.905(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.402(2)
_cell_length_b                   9.5935(17)
_cell_length_c                   15.103(3)
_cell_measurement_temperature    163(2)
_cell_volume                     1985.6(6)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.337
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ti1 Ti 0.35452(4) 0.23559(6) 0.11926(4) 0.01650(19) Uani 1 1 d . . .
Cl1 Cl 0.37459(7) 0.20857(10) 0.29109(6) 0.0269(3) Uani 1 1 d . . .
O1 O 0.29302(16) 0.0705(2) 0.07950(16) 0.0181(6) Uani 1 1 d . . .
O2 O 0.01293(17) -0.3221(2) -0.05289(18) 0.0285(7) Uani 1 1 d . . .
N1 N 0.20333(19) 0.0053(3) 0.03531(19) 0.0172(7) Uani 1 1 d . . .
C1 C 0.4575(2) 0.1449(4) 0.0369(3) 0.0210(9) Uani 1 1 d . . .
H1 H 0.4324 0.0915 -0.0182 0.025 Uiso 1 1 calc R . .
C2 C 0.4893(2) 0.0911(4) 0.1311(3) 0.0233(9) Uani 1 1 d . . .
H2 H 0.4883 -0.0043 0.1477 0.028 Uiso 1 1 calc R . .
C3 C 0.5221(2) 0.2034(4) 0.1952(3) 0.0234(9) Uani 1 1 d . . .
H3 H 0.5464 0.1975 0.2612 0.028 Uiso 1 1 calc R . .
C4 C 0.5110(2) 0.3256(4) 0.1401(3) 0.0231(9) Uani 1 1 d . . .
H4 H 0.5273 0.4173 0.1636 0.028 Uiso 1 1 calc R . .
C5 C 0.4704(2) 0.2892(3) 0.0416(2) 0.0210(9) Uani 1 1 d . . .
H5 H 0.4557 0.3519 -0.0095 0.025 Uiso 1 1 calc R . .
C6 C 0.2237(3) 0.3654(3) 0.1294(3) 0.0249(9) Uani 1 1 d . . .
H6 H 0.1899 0.3344 0.1707 0.030 Uiso 1 1 calc R . .
C7 C 0.2999(3) 0.4583(3) 0.1505(3) 0.0263(10) Uani 1 1 d . . .
H7 H 0.3292 0.5036 0.2083 0.032 Uiso 1 1 calc R . .
C8 C 0.3257(3) 0.4722(4) 0.0663(3) 0.0263(9) Uani 1 1 d . . .
H8 H 0.3751 0.5331 0.0597 0.032 Uiso 1 1 calc R . .
C9 C 0.2688(3) 0.3846(4) -0.0062(3) 0.0250(9) Uani 1 1 d . . .
H9 H 0.2740 0.3714 -0.0668 0.030 Uiso 1 1 calc R . .
C10 C 0.2038(3) 0.3230(4) 0.0335(3) 0.0249(9) Uani 1 1 d . . .
H10 H 0.1529 0.2611 0.0018 0.030 Uiso 1 1 calc R . .
C11 C 0.2113(2) -0.0756(3) -0.0499(2) 0.0189(8) Uani 1 1 d . . .
C12 C 0.1213(2) -0.1604(4) -0.0911(3) 0.0222(9) Uani 1 1 d . . .
H12A H 0.1302 -0.2206 -0.1411 0.027 Uiso 1 1 calc R . .
H12B H 0.0652 -0.0978 -0.1187 0.027 Uiso 1 1 calc R . .
C13 C 0.1002(2) -0.2525(3) -0.0146(3) 0.0229(9) Uani 1 1 d . . .
H13 H 0.1541 -0.3216 0.0091 0.027 Uiso 1 1 calc R . .
C14 C 0.0920(2) -0.1608(4) 0.0665(3) 0.0232(9) Uani 1 1 d . . .
H14A H 0.0351 -0.0984 0.0423 0.028 Uiso 1 1 calc R . .
H14B H 0.0779 -0.2225 0.1133 0.028 Uiso 1 1 calc R . .
C15 C 0.1788(2) -0.0721(3) 0.1155(2) 0.0193(9) Uani 1 1 d . . .
C16 C 0.2136(3) 0.0329(4) -0.1278(2) 0.0253(9) Uani 1 1 d . . .
H16A H 0.1562 0.0937 -0.1409 0.038 Uiso 1 1 calc R . .
H16B H 0.2129 -0.0170 -0.1846 0.038 Uiso 1 1 calc R . .
H16C H 0.2730 0.0894 -0.1063 0.038 Uiso 1 1 calc R . .
C17 C 0.2971(2) -0.1695(4) -0.0308(3) 0.0254(9) Uani 1 1 d . . .
H17A H 0.3549 -0.1217 0.0094 0.038 Uiso 1 1 calc R . .
H17B H 0.3083 -0.1950 -0.0895 0.038 Uiso 1 1 calc R . .
H17C H 0.2849 -0.2539 0.0005 0.038 Uiso 1 1 calc R . .
C18 C 0.1521(3) 0.0371(4) 0.1792(2) 0.0259(9) Uani 1 1 d . . .
H18A H 0.1209 -0.0097 0.2203 0.039 Uiso 1 1 calc R . .
H18B H 0.1071 0.1059 0.1409 0.039 Uiso 1 1 calc R . .
H18C H 0.2115 0.0843 0.2168 0.039 Uiso 1 1 calc R . .
C19 C 0.2577(3) -0.1624(4) 0.1793(3) 0.0292(10) Uani 1 1 d . . .
H19A H 0.2708 -0.2420 0.1442 0.044 Uiso 1 1 calc R . .
H19B H 0.2358 -0.1962 0.2308 0.044 Uiso 1 1 calc R . .
H19C H 0.3174 -0.1074 0.2041 0.044 Uiso 1 1 calc R . .
C20 C 0.0135(3) -0.4331(4) -0.1177(3) 0.0373(11) Uani 1 1 d . . .
H20A H 0.0160 -0.3929 -0.1766 0.056 Uiso 1 1 calc R . .
H20B H -0.0460 -0.4891 -0.1289 0.056 Uiso 1 1 calc R . .
H20C H 0.0707 -0.4925 -0.0915 0.056 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
Ti1 O1 1.824(2) . ?
Ti1 C6 2.302(3) . ?
Ti1 C10 2.316(3) . ?
Ti1 C4 2.342(3) . ?
Ti1 C2 2.346(3) . ?
Ti1 C3 2.353(3) . ?
Ti1 C5 2.373(3) . ?
Ti1 C7 2.374(3) . ?
Ti1 C1 2.374(3) . ?
Ti1 C9 2.391(4) . ?
Ti1 C8 2.400(3) . ?
Ti1 Cl1 2.5346(12) . ?
O1 N1 1.406(3) . ?
O2 C13 1.383(4) . ?
O2 C20 1.448(4) . ?
N1 C11 1.537(4) . ?
N1 C15 1.550(4) . ?
C1 C5 1.395(5) . ?
C1 C2 1.449(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.429(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.464(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.372(5) . ?
C6 C10 1.445(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C17 1.484(4) . ?
C11 C12 1.494(4) . ?
C11 C16 1.579(4) . ?
C12 C13 1.556(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.542(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.505(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.515(5) . ?
C15 C18 1.550(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
