#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300840.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_4300840
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
loop_
_publ_author_name
'A.K.Ghosh'
'D.Ghoshal'
'E.Zangrando'
'J.Ribas'
'Nirmalendu Ray Chaudhuri'
_publ_section_title
;
Rare Azido Bridged Mn(II) Systems:  Synthesis, Crystal
Structure, and Magnetic Properties
;
_chemical_formula_moiety   'C36 H30 Mn3 N24'
_chemical_formula_sum   'C36 H30 Mn3 N24'
_chemical_formula_weight  963.66
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  8.877(3)
_cell_length_b  11.036(3)
_cell_length_c  11.584(4)
_cell_angle_alpha  72.62(2)
_cell_angle_beta  71.06(2)
_cell_angle_gamma  87.98(3)
_cell_volume  1022.0(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.566
_diffrn_ambient_temperature  293(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
Mn1 Mn 0.12022(8) 0.11455(6) 0.36736(7) 0.0484(2) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.0000 0.0486(3) Uani 1 2 d S . .
N1 N 0.1706(5) 0.1822(4) 0.1557(4) 0.0613(11) Uani 1 1 d . . .
N2 N 0.2473(5) 0.2737(4) 0.0787(4) 0.0496(9) Uani 1 1 d . . .
N3 N 0.3225(6) 0.3629(4) -0.0012(4) 0.0659(12) Uani 1 1 d . . .
N4 N 0.3063(5) 0.2495(4) 0.3657(4) 0.0573(10) Uani 1 1 d . . .
N5 N 0.3513(5) 0.3479(4) 0.2890(4) 0.0478(9) Uani 1 1 d . . .
N6 N 0.3989(6) 0.4494(4) 0.2128(4) 0.0639(11) Uani 1 1 d . . .
N7 N 0.0700(5) 0.0337(4) 0.5826(5) 0.0608(12) Uani 1 1 d . . .
N8 N 0.0965(5) 0.0850(5) 0.6383(4) 0.0638(12) Uani 1 1 d . . .
N9 N 0.1218(9) 0.1510(7) 0.6998(6) 0.119(2) Uani 1 1 d . . .
N10 N -0.0531(5) 0.2726(4) 0.3794(4) 0.0564(10) Uani 1 1 d . . .
N20 N 0.3223(5) 0.6542(4) -0.0125(4) 0.0606(11) Uani 1 1 d . . .
N30 N 0.3070(5) -0.0265(4) 0.3272(4) 0.0531(10) Uani 1 1 d . . .
C1 C -0.1292(6) 0.3177(5) 0.2929(5) 0.0633(14) Uani 1 1 d . . .
H1 H -0.1155 0.2788 0.2295 0.076 Uiso 1 1 calc R . .
C2 C -0.2259(6) 0.4180(5) 0.2933(5) 0.0601(13) Uani 1 1 d . . .
H2 H -0.2791 0.4427 0.2337 0.072 Uiso 1 1 calc R . .
C3 C -0.2441(6) 0.4829(4) 0.3839(5) 0.0533(12) Uani 1 1 d . . .
C4 C -0.1672(6) 0.4346(5) 0.4744(5) 0.0606(13) Uani 1 1 d . . .
H4 H -0.1794 0.4708 0.5396 0.073 Uiso 1 1 calc R . .
C5 C -0.0733(6) 0.3334(5) 0.4671(6) 0.0618(13) Uani 1 1 d . . .
H5 H -0.0205 0.3056 0.5267 0.074 Uiso 1 1 calc R . .
C6 C -0.3380(6) 0.5927(5) 0.3899(5) 0.0561(12) Uani 1 1 d . . .
H6 H -0.3465 0.6245 0.4575 0.067 Uiso 1 1 calc R . .
C7 C -0.4125(6) 0.6521(4) 0.3092(5) 0.0522(11) Uani 1 1 d . . .
H7 H -0.4045 0.6208 0.2415 0.063 Uiso 1 1 calc R . .
C8 C 0.3891(6) -0.0715(5) 0.4082(5) 0.0600(13) Uani 1 1 d . . .
H8 H 0.3820 -0.0315 0.4699 0.072 Uiso 1 1 calc R . .
C9 C 0.4829(6) -0.1727(5) 0.4059(5) 0.0579(13) Uani 1 1 d . . .
H9 H 0.5391 -0.1981 0.4633 0.070 Uiso 1 1 calc R . .
C10 C 0.4940(6) -0.2379(5) 0.3168(5) 0.0530(12) Uani 1 1 d . . .
C11 C 0.4123(6) -0.1896(5) 0.2304(5) 0.0614(13) Uani 1 1 d . . .
H11 H 0.4198 -0.2263 0.1664 0.074 Uiso 1 1 calc R . .
C12 C 0.3202(6) -0.0875(5) 0.2396(5) 0.0597(13) Uani 1 1 d . . .
H12 H 0.2642 -0.0590 0.1823 0.072 Uiso 1 1 calc R . .
C13 C 0.1691(6) 0.6245(5) 0.0627(6) 0.0686(15) Uani 1 1 d . . .
H13 H 0.1363 0.5402 0.1109 0.082 Uiso 1 1 calc R . .
C14 C 0.0590(6) 0.7166(5) 0.0701(6) 0.0665(15) Uani 1 1 d . . .
H14 H -0.0463 0.6922 0.1223 0.080 Uiso 1 1 calc R . .
C15 C 0.1006(6) 0.8419(5) 0.0031(5) 0.0552(12) Uani 1 1 d . . .
C16 C 0.2599(6) 0.8723(5) -0.0788(5) 0.0651(14) Uani 1 1 d . . .
H16 H 0.2948 0.9554 -0.1299 0.078 Uiso 1 1 calc R . .
C17 C 0.3630(6) 0.7761(4) -0.0815(5) 0.0587(13) Uani 1 1 d . . .
H17 H 0.4682 0.7975 -0.1351 0.070 Uiso 1 1 calc R . .
C18 C -0.0170(7) 0.9382(5) 0.0172(5) 0.0607(13) Uani 1 1 d . . .
H18 H -0.1242 0.9095 0.0534 0.073 Uiso 1 1 calc R . .
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 0.0414(4) 0.0453(4) 0.0516(5) -0.0108(3) -0.0102(3) 0.0069(3)
Mn2 0.0441(6) 0.0448(6) 0.0501(6) -0.0103(4) -0.0109(5) 0.0069(4)
N1 0.064(3) 0.059(3) 0.056(3) -0.009(2) -0.019(2) 0.000(2)
N2 0.047(2) 0.059(3) 0.048(2) -0.021(2) -0.0186(19) 0.0136(18)
N3 0.070(3) 0.066(3) 0.053(3) -0.011(2) -0.016(2) -0.008(2)
N4 0.058(3) 0.050(2) 0.060(3) -0.007(2) -0.022(2) -0.0012(18)
N5 0.046(2) 0.054(2) 0.046(2) -0.018(2) -0.0149(18) 0.0027(17)
N6 0.073(3) 0.057(3) 0.051(3) -0.009(2) -0.011(2) -0.003(2)
N7 0.050(3) 0.048(2) 0.067(3) -0.010(2) -0.003(2) -0.0038(18)
N8 0.047(2) 0.086(3) 0.045(3) -0.003(2) -0.011(2) -0.007(2)
N9 0.146(6) 0.121(5) 0.078(4) -0.018(4) -0.026(4) -0.055(4)
N10 0.051(2) 0.059(2) 0.063(3) -0.022(2) -0.021(2) 0.0153(18)
N20 0.053(2) 0.060(3) 0.063(3) -0.019(2) -0.013(2) 0.015(2)
N30 0.050(2) 0.053(2) 0.058(3) -0.019(2) -0.0190(19) 0.0132(17)
C1 0.060(3) 0.075(3) 0.068(4) -0.034(3) -0.030(3) 0.028(3)
C2 0.057(3) 0.070(3) 0.067(3) -0.030(3) -0.031(3) 0.020(2)
C3 0.044(3) 0.053(3) 0.065(3) -0.019(2) -0.019(2) 0.007(2)
C4 0.063(3) 0.063(3) 0.066(3) -0.029(3) -0.027(3) 0.017(2)
C5 0.059(3) 0.063(3) 0.073(4) -0.025(3) -0.032(3) 0.016(2)
C6 0.053(3) 0.055(3) 0.063(3) -0.021(2) -0.021(2) 0.016(2)
C7 0.050(3) 0.050(3) 0.057(3) -0.020(2) -0.017(2) 0.015(2)
C8 0.052(3) 0.073(3) 0.069(3) -0.034(3) -0.029(3) 0.023(2)
C9 0.056(3) 0.059(3) 0.066(3) -0.022(3) -0.029(3) 0.018(2)
C10 0.047(3) 0.057(3) 0.057(3) -0.022(2) -0.017(2) 0.012(2)
C11 0.067(3) 0.068(3) 0.059(3) -0.029(3) -0.027(3) 0.020(3)
C12 0.060(3) 0.065(3) 0.065(3) -0.026(3) -0.030(3) 0.022(2)
C13 0.052(3) 0.058(3) 0.076(4) -0.010(3) -0.006(3) 0.007(2)
C14 0.049(3) 0.052(3) 0.083(4) -0.013(3) -0.009(3) 0.007(2)
C15 0.058(3) 0.053(3) 0.055(3) -0.015(2) -0.020(2) 0.013(2)
C16 0.061(3) 0.064(3) 0.063(3) -0.018(3) -0.013(3) 0.014(3)
C17 0.053(3) 0.043(3) 0.064(3) -0.006(2) -0.008(2) 0.004(2)
C18 0.053(3) 0.065(3) 0.063(3) -0.022(3) -0.018(2) 0.018(2)
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 N7 2.204(5) 2_556 ?
Mn1 N1 2.233(5) . ?
Mn1 N4 2.255(4) . ?
Mn1 N30 2.267(4) . ?
Mn1 N7 2.278(5) . ?
Mn1 N10 2.290(4) . ?
Mn2 N3 2.229(5) 2_665 ?
Mn2 N3 2.229(5) . ?
Mn2 N6 2.230(5) . ?
Mn2 N6 2.230(5) 2_665 ?
Mn2 N20 2.284(4) 2_665 ?
Mn2 N20 2.284(4) . ?
N1 N2 1.181(6) . ?
N2 N3 1.171(6) . ?
N4 N5 1.163(5) . ?
N5 N6 1.189(6) . ?
N7 N8 1.058(6) . ?
N7 Mn1 2.204(5) 2_556 ?
N8 N9 1.230(8) . ?
N10 C5 1.340(6) . ?
N10 C1 1.351(6) . ?
N20 C17 1.335(6) . ?
N20 C13 1.344(7) . ?
N30 C8 1.341(6) . ?
N30 C12 1.350(6) . ?
C1 C2 1.377(6) . ?
C2 C3 1.404(7) . ?
C3 C4 1.398(7) . ?
C3 C6 1.452(6) . ?
C4 C5 1.376(7) . ?
C6 C7 1.322(7) . ?
C7 C10 1.454(6) 1_465 ?
C8 C9 1.371(6) . ?
C9 C10 1.402(7) . ?
C10 C11 1.391(7) . ?
C10 C7 1.454(6) 1_645 ?
C11 C12 1.378(7) . ?
C13 C14 1.387(7) . ?
C14 C15 1.364(7) . ?
C15 C16 1.409(7) . ?
C15 C18 1.470(7) . ?
C16 C17 1.377(7) . ?
C18 C18 1.319(10) 2_575 ?