#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051306.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_7051306
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
Molecular structure and spectral properties of
bis(2,6-dimethoxybenzoato)(2,2':6',2"-terpyridine)manganese(II):
a five-coordinate Mn(II) complex
;
loop_
_publ_author_name
'B\'enyei, Attila Cs.'
'Erre, Liliana Strinna'
'Micera, Giovanni'
'Garribba, Eugenio'
_chemical_formula_moiety  'C33 H29 Mn1 N3 O8'
_chemical_formula_sum  'C33 H29 Mn N3 O8'
_chemical_formula_weight  650.53
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
_cell_length_a  13.559(2)
_cell_length_b  14.745(3)
_cell_length_c  16.1860(10)
_cell_angle_alpha  90
_cell_angle_beta  111.93(2)
_cell_angle_gamma  90
_cell_volume  3001.9(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.439
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 0.47437(8) 0.50840(6) 0.72731(6) 0.0353(3) Uani 1 d . .
O2' O 0.3914(4) 0.6497(3) 0.7443(3) 0.0513(14) Uani 1 d . .
O4'' O 0.3483(4) 0.2479(3) 0.7984(3) 0.0510(13) Uani 1 d . .
O3'' O 0.5915(4) 0.1980(3) 0.6641(3) 0.0506(13) Uani 1 d . .
O4' O 0.1329(4) 0.6241(3) 0.6561(3) 0.0587(14) Uani 1 d . .
O1' O 0.3478(4) 0.5150(3) 0.7773(3) 0.0534(13) Uani 1 d . .
O1'' O 0.5220(4) 0.3731(3) 0.7581(3) 0.0544(13) Uani 1 d . .
O3' O 0.3847(5) 0.6585(3) 0.9410(3) 0.065(2) Uani 1 d . .
O2'' O 0.3915(4) 0.3374(3) 0.6326(3) 0.067(2) Uani 1 d . .
N1 N 0.6162(5) 0.5455(3) 0.8558(3) 0.038(2) Uani 1 d . .
N2 N 0.5969(4) 0.5781(3) 0.6893(3) 0.0367(14) Uani 1 d . .
N3 N 0.4018(5) 0.5474(3) 0.5828(3) 0.0397(15) Uani 1 d . .
C1'' C 0.4700(5) 0.2197(4) 0.7338(4) 0.0302(15) Uani 1 d . .
C1' C 0.2522(6) 0.6424(4) 0.7999(4) 0.036(2) Uani 1 d . .
C3'' C 0.4198(6) 0.0961(4) 0.8061(4) 0.047(2) Uani 1 d . .
H3'' H 0.3787 0.0736 0.8364 0.056 Uiso 1 calc . .
C6' C 0.1496(6) 0.6539(4) 0.7395(4) 0.042(2) Uani 1 d . .
C6'' C 0.5376(5) 0.1608(4) 0.7126(4) 0.036(2) Uani 1 d . .
C10 C 0.5751(6) 0.6059(4) 0.6055(4) 0.037(2) Uani 1 d . .
C11 C 0.4629(5) 0.5913(4) 0.5456(4) 0.034(2) Uani 1 d . .
C5'' C 0.5476(6) 0.0696(4) 0.7384(4) 0.043(2) Uani 1 d . .
H5'' H 0.593 0.0308 0.7243 0.052 Uiso 1 calc . .
C4' C 0.1011(8) 0.7231(5) 0.8518(8) 0.070(3) Uani 1 d . .
H4' H 0.0498 0.7506 0.8686 0.084 Uiso 1 calc . .
C7' C 0.3367(6) 0.5999(4) 0.7728(4) 0.042(2) Uani 1 d . .
C2'' C 0.4125(5) 0.1855(4) 0.7824(4) 0.036(2) Uani 1 d . .
C9 C 0.6487(6) 0.6503(4) 0.5800(4) 0.043(2) Uani 1 d . .
H9 H 0.6317 0.6685 0.5213 0.051 Uiso 1 calc . .
C7'' C 0.4600(6) 0.3179(4) 0.7046(4) 0.038(2) Uani 1 d . .
C5 C 0.7044(6) 0.5705(4) 0.8452(4) 0.038(2) Uani 1 d . .
C12 C 0.4192(6) 0.6243(5) 0.4593(5) 0.052(2) Uani 1 d . .
H12 H 0.4622 0.6532 0.4341 0.062 Uiso 1 calc . .
C4'' C 0.4876(7) 0.0393(4) 0.7856(5) 0.059(2) Uani 1 d . .
H4'' H 0.4933 -0.021 0.8038 0.071 Uiso 1 calc . .
C6 C 0.6928(6) 0.5971(4) 0.7529(4) 0.040(2) Uani 1 d . .
C2' C 0.2803(7) 0.6720(4) 0.8874(4) 0.044(2) Uani 1 d . .
C4 C 0.8025(6) 0.5765(5) 0.9176(5) 0.059(2) Uani 1 d . .
H4 H 0.8649 0.5904 0.909 0.071 Uiso 1 calc . .
C14 C 0.2508(6) 0.5701(5) 0.4462(4) 0.061(2) Uani 1 d . .
H14 H 0.1786 0.5613 0.4138 0.073 Uiso 1 calc . .
C1 C 0.6177(7) 0.5313(4) 0.9379(4) 0.060(2) Uani 1 d . .
H1 H 0.5545 0.5172 0.9449 0.072 Uiso 1 calc . .
C7 C 0.7710(6) 0.6401(5) 0.7317(5) 0.051(2) Uani 1 d . .
H7 H 0.8376 0.6508 0.7754 0.061 Uiso 1 calc . .
C9'' C 0.6634(6) 0.1419(5) 0.6417(5) 0.064(2) Uani 1 d . .
H9'1 H 0.6953(6) 0.1764(5) 0.6080(5) 0.096 Uiso 1 calc R .
H9'2 H 0.6255(6) 0.0913(5) 0.6068(5) 0.096 Uiso 1 calc R .
H9'3 H 0.7178(6) 0.1200(5) 0.6952(5) 0.096 Uiso 1 calc R .
C2 C 0.7129(9) 0.5372(5) 1.0147(5) 0.077(3) Uani 1 d . .
H2 H 0.7135 0.5254 1.0713 0.092 Uiso 1 calc . .
C8 C 0.7483(6) 0.6672(5) 0.6437(5) 0.053(2) Uani 1 d . .
H8 H 0.7998 0.6963 0.6282 0.063 Uiso 1 calc . .
C3' C 0.2025(9) 0.7103(5) 0.9141(5) 0.066(3) Uani 1 d . .
H3' H 0.2189 0.727 0.9731 0.08 Uiso 1 calc . .
C8'' C 0.2841(6) 0.2189(6) 0.8472(5) 0.071(2) Uani 1 d . .
H8'1 H 0.2427(6) 0.2690(6) 0.8540(5) 0.106 Uiso 1 calc R .
H8'2 H 0.3294(6) 0.1973(6) 0.9048(5) 0.106 Uiso 1 calc R .
H8'3 H 0.2376(6) 0.1710(6) 0.8152(5) 0.106 Uiso 1 calc R .
C15 C 0.2994(6) 0.5379(4) 0.5338(4) 0.049(2) Uani 1 d . .
H15 H 0.257 0.508 0.5589 0.059 Uiso 1 calc . .
C13 C 0.3129(7) 0.6143(5) 0.4110(4) 0.064(3) Uani 1 d . .
H13 H 0.2834 0.638 0.3537 0.077 Uiso 1 calc . .
C3 C 0.8028(9) 0.5608(6) 1.0020(5) 0.084(3) Uani 1 d . .
H3 H 0.866 0.5667 1.051 0.101 Uiso 1 calc . .
C9' C 0.0295(7) 0.6340(6) 0.5894(5) 0.095(3) Uani 1 d . .
H9'4 H 0.0290(7) 0.6103(6) 0.5340(5) 0.142 Uiso 1 calc R .
H9'5 H 0.0105(7) 0.6970(6) 0.5824(5) 0.142 Uiso 1 calc R .
H9'6 H -0.0208(7) 0.6012(6) 0.6068(5) 0.142 Uiso 1 calc R .
C8' C 0.4197(7) 0.6910(6) 1.0319(4) 0.095(3) Uani 1 d . .
H8'4 H 0.4938(7) 0.6775(6) 1.0622(4) 0.143 Uiso 1 calc R .
H8'5 H 0.3794(7) 0.6617(6) 1.0620(4) 0.143 Uiso 1 calc R .
H8'6 H 0.4092(7) 0.7554(6) 1.0318(4) 0.143 Uiso 1 calc R .
C5' C 0.0759(7) 0.6958(5) 0.7667(6) 0.067(2) Uani 1 d . .
H5' H 0.0074 0.7055 0.7255 0.08 Uiso 1 calc . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0372(8) 0.0345(5) 0.0332(5) 0.0050(4) 0.0120(4) 0.0022(5)
O2' 0.049(4) 0.047(3) 0.068(3) 0.005(2) 0.034(3) 0.002(3)
O4'' 0.051(4) 0.062(3) 0.054(3) 0.019(2) 0.035(3) 0.015(3)
O3'' 0.049(4) 0.047(3) 0.066(3) 0.003(2) 0.032(3) 0.016(3)
O4' 0.035(4) 0.066(3) 0.054(3) -0.002(2) -0.008(2) -0.007(3)
O1' 0.065(4) 0.031(2) 0.078(3) -0.002(2) 0.043(3) 0.004(2)
O1'' 0.069(4) 0.031(2) 0.063(3) 0.003(2) 0.024(3) 0.001(3)
O3' 0.078(5) 0.077(4) 0.043(3) -0.007(2) 0.025(3) 0.003(3)
O2'' 0.060(4) 0.084(4) 0.055(3) 0.035(3) 0.017(3) 0.014(3)
N1 0.036(5) 0.030(3) 0.045(3) 0.002(2) 0.011(3) -0.005(3)
N2 0.027(4) 0.032(3) 0.045(3) -0.007(2) 0.006(3) 0.000(2)
N3 0.029(4) 0.042(3) 0.040(3) 0.001(2) 0.004(3) 0.001(3)
C1'' 0.020(5) 0.029(3) 0.039(3) 0.004(3) 0.008(3) -0.002(3)
C1' 0.030(6) 0.034(3) 0.056(4) -0.004(3) 0.028(4) 0.000(3)
C3'' 0.046(6) 0.037(4) 0.050(4) -0.001(3) 0.009(4) -0.013(3)
C6' 0.027(6) 0.030(3) 0.057(4) -0.002(3) 0.001(4) 0.004(3)
C6'' 0.028(6) 0.043(4) 0.036(3) 0.002(3) 0.010(3) -0.010(3)
C10 0.040(6) 0.041(4) 0.025(3) -0.005(3) 0.009(3) 0.002(3)
C11 0.044(5) 0.027(3) 0.036(3) -0.001(3) 0.019(3) -0.002(3)
C5'' 0.055(6) 0.022(3) 0.049(4) 0.003(3) 0.014(4) 0.007(3)
C4' 0.071(8) 0.039(4) 0.132(9) 0.007(5) 0.075(7) 0.009(5)
C7' 0.031(6) 0.047(4) 0.034(3) -0.003(3) -0.002(3) -0.006(4)
C2'' 0.033(5) 0.035(3) 0.032(3) 0.008(3) 0.005(3) -0.007(3)
C9 0.026(6) 0.060(4) 0.055(4) 0.001(3) 0.031(4) -0.012(4)
C7'' 0.027(6) 0.051(4) 0.046(4) 0.008(3) 0.026(4) 0.002(3)
C5 0.037(6) 0.033(3) 0.039(4) -0.014(3) 0.008(4) -0.004(3)
C12 0.047(6) 0.057(4) 0.057(5) 0.016(3) 0.026(4) 0.006(4)
C4'' 0.077(7) 0.023(3) 0.052(4) 0.000(3) -0.005(4) -0.006(4)
C6 0.033(6) 0.027(3) 0.068(5) -0.019(3) 0.029(4) 0.006(3)
C2' 0.042(6) 0.046(4) 0.050(4) -0.002(3) 0.024(4) -0.007(4)
C4 0.042(6) 0.062(5) 0.059(5) -0.018(4) 0.001(4) 0.007(4)
C14 0.039(6) 0.076(5) 0.044(4) 0.011(4) -0.014(4) -0.011(4)
C1 0.097(7) 0.052(4) 0.037(4) 0.003(3) 0.031(4) -0.019(4)
C7 0.030(6) 0.058(5) 0.065(5) -0.013(4) 0.017(4) 0.002(4)
C9'' 0.044(6) 0.077(5) 0.081(5) -0.013(4) 0.035(5) 0.023(4)
C2 0.122(10) 0.046(4) 0.037(4) 0.006(3) 0.001(5) -0.011(5)
C8 0.027(6) 0.057(4) 0.088(6) 0.011(4) 0.036(5) -0.001(4)
C3' 0.103(9) 0.043(4) 0.076(6) 0.004(4) 0.060(6) -0.004(5)
C8'' 0.060(7) 0.101(7) 0.065(5) 0.017(4) 0.038(5) 0.014(5)
C15 0.052(6) 0.053(4) 0.045(4) 0.005(3) 0.022(4) -0.002(4)
C13 0.047(7) 0.085(6) 0.041(4) 0.019(4) -0.006(4) -0.007(5)
C3 0.099(9) 0.063(5) 0.048(5) 0.006(4) -0.022(5) 0.000(5)
C9' 0.070(8) 0.082(6) 0.098(7) 0.000(5) -0.007(6) -0.012(5)
C8' 0.135(9) 0.082(6) 0.043(5) -0.009(4) 0.004(5) 0.001(6)
C5' 0.047(7) 0.048(5) 0.107(7) 0.010(5) 0.031(6) -0.001(4)
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
Mn1 O1'' 2.099(4) . ?
Mn1 O1' 2.156(4) . ?
Mn1 N2 2.226(5) . ?
Mn1 N3 2.248(5) . ?
Mn1 N1 2.310(5) . ?
Mn1 O2' 2.432(4) . ?
Mn1 C7' 2.622(8) . ?
O2' C7' 1.249(7) . ?
O4'' C2'' 1.357(7) . ?
O4'' C8'' 1.441(8) . ?
O3'' C6'' 1.371(7) . ?
O3'' C9'' 1.425(7) . ?
O4' C6' 1.355(7) . ?
O4' C9' 1.422(8) . ?
O1' C7' 1.259(7) . ?
O1'' C7'' 1.255(7) . ?
O3' C2' 1.370(8) . ?
O3' C8' 1.449(7) . ?
O2'' C7'' 1.223(7) . ?
N1 C5 1.323(8) . ?
N1 C1 1.336(7) . ?
N2 C10 1.339(7) . ?
N2 C6 1.353(8) . ?
N3 C15 1.325(8) . ?
N3 C11 1.357(7) . ?
C1'' C2'' 1.391(8) . ?
C1'' C6'' 1.396(8) . ?
C1'' C7'' 1.514(8) . ?
C1' C6' 1.380(9) . ?
C1' C2' 1.392(8) . ?
C1' C7' 1.507(9) . ?
C3'' C2'' 1.367(8) . ?
C3'' C4'' 1.374(10) . ?
C6' C5' 1.378(10) . ?
C6'' C5'' 1.399(8) . ?
C10 C9 1.379(9) . ?
C10 C11 1.483(9) . ?
C11 C12 1.386(8) . ?
C5'' C4'' 1.381(10) . ?
C4' C5' 1.351(11) . ?
C4' C3' 1.380(11) . ?
C9 C8 1.381(9) . ?
C5 C4 1.409(9) . ?
C5 C6 1.496(9) . ?
C12 C13 1.366(9) . ?
C6 C7 1.383(9) . ?
C2' C3' 1.400(10) . ?
C4 C3 1.383(11) . ?
C14 C13 1.349(10) . ?
C14 C15 1.404(9) . ?
C1 C2 1.421(11) . ?
C7 C8 1.399(9) . ?
C2 C3 1.355(11) . ?