#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100146.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_8100146
loop_
_publ_author_name
'Steinhauser, S.'
'Bachmann, F.'
'Hazenkamp, M.'
'Heinz, U.'
'Dannacher, J.'
'Hegetschweiler, K.'
_publ_section_title
;
Crystal structure of N,N,N-tris[2-(salicylideneaminato)-ethyl]amine-
manganese(III), Mn[N(C₉H₉NO)₃]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              325
_journal_page_last               326
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C27 H27 Mn N4 O3'
_chemical_formula_weight         510.47
_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                90.00
_cell_angle_beta                 96.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.906(2)
_cell_length_b                   25.609(5)
_cell_length_c                   11.736(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2360.6(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.436
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100146
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.50603(9) 0.82257(3) 0.53718(6) 0.0321(2) Uani 1 4 e d . . .
N1 N 0.1046(5) 0.82421(15) 0.5466(3) 0.0394(10) Uani 1 4 e d . . .
C11 C 0.0556(6) 0.7853(2) 0.4598(4) 0.0444(13) Uani 1 4 e d . . .
H11A H -0.0528 0.7947 0.4176 0.053 Uiso 1 4 e calc R . .
H11B H 0.0430 0.7516 0.4957 0.053 Uiso 1 4 e calc R . .
C12 C 0.1908(6) 0.78211(19) 0.3791(4) 0.0408(12) Uani 1 4 e d . . .
H12A H 0.1573 0.7571 0.3186 0.049 Uiso 1 4 e calc R . .
H12B H 0.2048 0.8159 0.3440 0.049 Uiso 1 4 e calc R . .
N11 N 0.3522(5) 0.76571(14) 0.4446(3) 0.0344(9) Uani 1 4 e d . . .
C13 C 0.3954(6) 0.71748(18) 0.4298(4) 0.0377(12) Uani 1 4 e d . . .
H13 H 0.3235 0.6986 0.3767 0.045 Uiso 1 4 e calc R . .
C131 C 0.5400(6) 0.68952(17) 0.4849(4) 0.0354(11) Uani 1 4 e d . . .
C132 C 0.5491(6) 0.63567(19) 0.4585(4) 0.0455(13) Uani 1 4 e d . . .
H132 H 0.4667 0.6210 0.4051 0.055 Uiso 1 4 e calc R . .
C133 C 0.6757(7) 0.6051(2) 0.5097(5) 0.0503(14) Uani 1 4 e d . . .
H133 H 0.6800 0.5699 0.4911 0.060 Uiso 1 4 e calc R . .
C134 C 0.7991(7) 0.6265(2) 0.5900(4) 0.0494(14) Uani 1 4 e d . . .
H134 H 0.8844 0.6052 0.6260 0.059 Uiso 1 4 e calc R . .
C135 C 0.7969(6) 0.6786(2) 0.6171(4) 0.0434(12) Uani 1 4 e d . . .
H135 H 0.8824 0.6923 0.6696 0.052 Uiso 1 4 e calc R . .
C136 C 0.6650(6) 0.71230(18) 0.5657(4) 0.0381(12) Uani 1 4 e d . . .
O11 O 0.6641(4) 0.76141(12) 0.5949(3) 0.0439(9) Uani 1 4 e d . . .
C21 C 0.0608(6) 0.87754(18) 0.5137(4) 0.0427(12) Uani 1 4 e d . . .
H21A H -0.0373 0.8885 0.5502 0.051 Uiso 1 4 e calc R . .
H21B H 0.0307 0.8793 0.4313 0.051 Uiso 1 4 e calc R . .
C22 C 0.2093(6) 0.91440(18) 0.5485(4) 0.0422(13) Uani 1 4 e d . . .
H22A H 0.1772 0.9499 0.5266 0.051 Uiso 1 4 e calc R . .
H22B H 0.2381 0.9135 0.6311 0.051 Uiso 1 4 e calc R . .
N21 N 0.3564(5) 0.89849(15) 0.4920(3) 0.0374(9) Uani 1 4 e d . . .
C23 C 0.4215(6) 0.93277(19) 0.4303(4) 0.0393(12) Uani 1 4 e d . . .
H23 H 0.3748 0.9661 0.4298 0.047 Uiso 1 4 e calc R . .
C231 C 0.5607(6) 0.92503(18) 0.3612(4) 0.0354(11) Uani 1 4 e d . . .
C232 C 0.6155(6) 0.9688(2) 0.3035(4) 0.0474(13) Uani 1 4 e d . . .
H232 H 0.5681 1.0012 0.3166 0.057 Uiso 1 4 e calc R . .
C233 C 0.7354(7) 0.9658(2) 0.2290(5) 0.0565(15) Uani 1 4 e d . . .
H233 H 0.7705 0.9956 0.1930 0.068 Uiso 1 4 e calc R . .
C234 C 0.8047(7) 0.9169(2) 0.2076(5) 0.0533(15) Uani 1 4 e d . . .
H234 H 0.8862 0.9140 0.1567 0.064 Uiso 1 4 e calc R . .
C235 C 0.7519(6) 0.8731(2) 0.2623(4) 0.0419(12) Uani 1 4 e d . . .
H235 H 0.7966 0.8408 0.2456 0.050 Uiso 1 4 e calc R . .
C236 C 0.6333(6) 0.87570(18) 0.3420(4) 0.0358(11) Uani 1 4 e d . . .
O21 O 0.5897(4) 0.83212(11) 0.3911(3) 0.0416(8) Uani 1 4 e d . . .
C31 C 0.0980(6) 0.8094(2) 0.6652(4) 0.0458(13) Uani 1 4 e d . . .
H31A H 0.0033 0.7858 0.6706 0.055 Uiso 1 4 e calc R . .
H31B H 0.0810 0.8402 0.7107 0.055 Uiso 1 4 e calc R . .
C32 C 0.2634(6) 0.78284(19) 0.7105(4) 0.0416(12) Uani 1 4 e d . . .
H32A H 0.2626 0.7744 0.7910 0.050 Uiso 1 4 e calc R . .
H32B H 0.2763 0.7506 0.6688 0.050 Uiso 1 4 e calc R . .
N31 N 0.4071(4) 0.81858(15) 0.6958(3) 0.0346(9) Uani 1 4 e d . . .
C33 C 0.4578(6) 0.84713(18) 0.7836(4) 0.0377(12) Uani 1 4 e d . . .
H33 H 0.4102 0.8399 0.8508 0.045 Uiso 1 4 e calc R . .
C331 C 0.5798(6) 0.88892(18) 0.7892(4) 0.0358(11) Uani 1 4 e d . . .
C332 C 0.5968(7) 0.9204(2) 0.8878(4) 0.0504(14) Uani 1 4 e d . . .
H332 H 0.5346 0.9120 0.9479 0.060 Uiso 1 4 e calc R . .
C333 C 0.7031(7) 0.9633(2) 0.8983(5) 0.0555(15) Uani 1 4 e d . . .
H333 H 0.7118 0.9839 0.9640 0.067 Uiso 1 4 e calc R . .
C334 C 0.7961(7) 0.9749(2) 0.8087(5) 0.0532(14) Uani 1 4 e d . . .
H334 H 0.8663 1.0042 0.8140 0.064 Uiso 1 4 e calc R . .
C335 C 0.7871(6) 0.94408(18) 0.7116(5) 0.0439(13) Uani 1 4 e d . . .
H335 H 0.8534 0.9524 0.6536 0.053 Uiso 1 4 e calc R . .
C336 C 0.6781(6) 0.89991(17) 0.6990(4) 0.0344(11) Uani 1 4 e d . . .
O31 O 0.6766(4) 0.87103(12) 0.6067(3) 0.0389(8) Uani 1 4 e d . . .
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 O21 1.922(3) . ?
Mn1 O31 1.943(3) . ?
Mn1 O11 2.069(3) . ?
Mn1 N31 2.103(4) . ?
Mn1 N11 2.116(4) . ?
Mn1 N21 2.306(4) . ?
N1 C11 1.446(6) . ?
N1 C31 1.449(6) . ?
N1 C21 1.450(6) . ?
C11 C12 1.509(6) . ?
C12 N11 1.474(6) . ?
N11 C13 1.299(6) . ?
C13 C131 1.439(6) . ?
C131 C136 1.415(7) . ?
C131 C132 1.417(6) . ?
C132 C133 1.356(7) . ?
C133 C134 1.389(7) . ?
C134 C135 1.373(7) . ?
C135 C136 1.432(7) . ?
C136 O11 1.304(5) . ?
C21 C22 1.525(6) . ?
C22 N21 1.461(6) . ?
N21 C23 1.283(6) . ?
C23 C231 1.453(6) . ?
C231 C232 1.403(6) . ?
C231 C236 1.416(6) . ?
C232 C233 1.364(7) . ?
C233 C234 1.400(7) . ?
C234 C235 1.381(7) . ?
C235 C236 1.400(6) . ?
C236 O21 1.320(5) . ?
C31 C32 1.516(7) . ?
C32 N31 1.484(6) . ?
N31 C33 1.289(6) . ?
C33 C331 1.437(6) . ?
C331 C332 1.404(7) . ?
C331 C336 1.412(6) . ?
C332 C333 1.381(7) . ?
C333 C334 1.383(7) . ?
C334 C335 1.382(7) . ?
C335 C336 1.419(6) . ?
C336 O31 1.310(5) . ?
