data_4300841
_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   'C10 H12 Cl Mn N5 O5, H2 O'
_chemical_formula_sum   'C10 H14 Cl Mn N5 O5'
_chemical_formula_weight  374.65
_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  7.060(3)
_cell_length_b  10.345(3)
_cell_length_c  11.697(4)
_cell_angle_alpha  106.86(2)
_cell_angle_beta  113.33(2)
_cell_angle_gamma  96.39(3)
_cell_volume  725.4(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.715
_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
Mn Mn 0.10852(9) 0.72290(5) 0.90262(5) 0.0389(4) Uani 1 1 d . . .
Cl1 Cl 0.2643(2) 0.71072(12) 1.13016(10) 0.0563(5) Uani 1 1 d . . .
O1W O -0.1882(6) 0.5746(4) 0.8428(4) 0.0656(11) Uani 1 1 d D . .
H12 H -0.307(7) 0.574(7) 0.785(7) 0.098 Uiso 1 1 d D . .
H11 H -0.188(12) 0.489(3) 0.831(8) 0.098 Uiso 1 1 d D . .
O2W O 0.2351(7) 0.5583(4) 0.8248(4) 0.0624(9) Uani 1 1 d D . .
H20 H 0.258(11) 0.496(6) 0.858(7) 0.094 Uiso 1 1 d D . .
H21 H 0.315(10) 0.561(8) 0.787(7) 0.094 Uiso 1 1 d D . .
N10 N -0.0654(7) 0.8790(4) 0.9504(4) 0.0560(10) Uani 1 1 d . . .
N11 N 0.0000 1.0000 1.0000 0.0436(11) Uani 1 2 d S . .
N20 N 0.3966(8) 0.8918(5) 0.9714(5) 0.0693(12) Uani 1 1 d . . .
N21 N 0.5000 1.0000 1.0000 0.0456(12) Uani 1 2 d S . .
O1 O -0.0243(6) 0.7146(3) 0.6912(3) 0.0494(8) Uani 1 1 d . . .
O2 O -0.4183(5) 1.4357(3) 0.3392(3) 0.0478(8) Uani 1 1 d . . .
N1 N -0.0846(5) 0.8124(3) 0.6455(3) 0.0390(8) Uani 1 1 d . . .
N2 N -0.3736(5) 1.3350(3) 0.3871(3) 0.0398(8) Uani 1 1 d . . .
C1 C -0.2335(7) 0.7749(4) 0.5169(4) 0.0423(9) Uani 1 1 d . . .
H1 H -0.2953 0.6807 0.4642 0.051 Uiso 1 1 calc R . .
C2 C -0.2945(7) 0.8736(4) 0.4634(4) 0.0414(9) Uani 1 1 d . . .
H2 H -0.3953 0.8453 0.3744 0.050 Uiso 1 1 calc R . .
C3 C -0.2073(6) 1.0168(4) 0.5405(4) 0.0366(8) Uani 1 1 d . . .
C4 C -0.0545(7) 1.0512(4) 0.6721(4) 0.0411(9) Uani 1 1 d . . .
H4 H 0.0073 1.1447 0.7274 0.049 Uiso 1 1 calc R . .
C5 C 0.0064(7) 0.9490(4) 0.7213(4) 0.0438(9) Uani 1 1 d . . .
H5 H 0.1124 0.9747 0.8085 0.053 Uiso 1 1 calc R . .
C6 C -0.4630(7) 1.2001(4) 0.3073(4) 0.0435(10) Uani 1 1 d . . .
H6 H -0.5611 1.1774 0.2186 0.052 Uiso 1 1 calc R . .
C7 C -0.4129(7) 1.0953(4) 0.3536(4) 0.0414(9) Uani 1 1 d . . .
H7 H -0.4765 1.0026 0.2960 0.050 Uiso 1 1 calc R . .
C8 C -0.2674(6) 1.1260(4) 0.4862(4) 0.0362(8) Uani 1 1 d . . .
C9 C -0.1810(8) 1.2675(4) 0.5664(4) 0.0450(9) Uani 1 1 d . . .
H9 H -0.0856 1.2929 0.6561 0.054 Uiso 1 1 calc R . .
C10 C -0.2327(7) 1.3699(4) 0.5167(4) 0.0438(9) Uani 1 1 d . . .
H10 H -0.1709 1.4635 0.5720 0.053 Uiso 1 1 calc R . .
O3W O 0.2875(6) 0.3361(4) 0.9064(4) 0.0647(10) Uani 1 1 d D . .
H30 H 0.409(7) 0.321(9) 0.924(7) 0.097 Uiso 1 1 d D . .
H31 H 0.256(11) 0.328(9) 0.967(6) 0.097 Uiso 1 1 d D . .
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
Mn 0.0406(6) 0.0274(5) 0.0374(5) 0.0104(3) 0.0094(4) 0.0032(3)
Cl1 0.0670(9) 0.0432(7) 0.0420(7) 0.0161(5) 0.0106(6) 0.0046(5)
O1W 0.046(2) 0.0504(19) 0.080(2) 0.0386(18) 0.0020(18) -0.0031(15)
O2W 0.088(2) 0.055(2) 0.073(2) 0.0379(17) 0.0477(19) 0.0361(18)
N10 0.055(2) 0.041(3) 0.057(2) 0.0079(18) 0.018(2) 0.0096(17)
N11 0.048(3) 0.039(3) 0.037(2) 0.011(2) 0.014(2) 0.014(2)
N20 0.062(3) 0.052(3) 0.082(3) 0.027(2) 0.024(3) -0.003(2)
N21 0.034(3) 0.041(3) 0.044(3) 0.014(2) 0.004(2) -0.003(2)
O1 0.070(2) 0.0334(15) 0.0383(14) 0.0168(12) 0.0159(14) 0.0123(14)
O2 0.0554(19) 0.0363(14) 0.0445(15) 0.0204(12) 0.0122(14) 0.0095(13)
N1 0.046(2) 0.0314(17) 0.0328(16) 0.0088(13) 0.0142(14) 0.0068(13)
N2 0.0424(19) 0.0341(17) 0.0364(16) 0.0144(13) 0.0111(15) 0.0073(14)
C1 0.049(2) 0.0305(19) 0.0360(19) 0.0072(15) 0.0133(19) 0.0031(16)
C2 0.038(2) 0.0319(19) 0.0344(18) 0.0057(15) 0.0038(17) 0.0016(15)
C3 0.037(2) 0.0306(18) 0.0341(18) 0.0074(14) 0.0124(17) 0.0043(15)
C4 0.047(2) 0.0285(18) 0.0335(18) 0.0086(15) 0.0090(18) -0.0012(16)
C5 0.047(2) 0.033(2) 0.0343(18) 0.0095(15) 0.0060(17) 0.0011(16)
C6 0.043(2) 0.038(2) 0.0338(19) 0.0086(16) 0.0062(18) 0.0061(17)
C7 0.044(2) 0.0342(19) 0.0367(19) 0.0107(16) 0.0118(18) 0.0051(16)
C8 0.036(2) 0.0338(19) 0.0329(18) 0.0104(15) 0.0121(17) 0.0037(15)
C9 0.048(2) 0.035(2) 0.0334(18) 0.0083(15) 0.0051(19) 0.0011(16)
C10 0.045(2) 0.0291(18) 0.0347(19) 0.0057(15) 0.0039(19) -0.0015(16)
O3W 0.064(2) 0.053(2) 0.062(2) 0.0207(16) 0.0168(19) 0.0056(16)
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
Mn O2W 2.147(3) . ?
Mn O1W 2.175(4) . ?
Mn N10 2.211(4) . ?
Mn N20 2.222(5) . ?
Mn O1 2.242(3) . ?
Mn Cl1 2.4932(15) . ?
N10 N11 1.164(4) . ?
N11 N10 1.164(4) 2_577 ?
N20 N21 1.142(5) . ?
N21 N20 1.142(5) 2_677 ?
O1 N1 1.311(5) . ?
O2 N2 1.330(4) . ?
N1 C5 1.348(5) . ?
N1 C1 1.355(5) . ?
N2 C6 1.342(5) . ?
N2 C10 1.352(5) . ?
C1 C2 1.369(6) . ?
C2 C3 1.403(6) . ?
C3 C4 1.393(5) . ?
C3 C8 1.473(5) . ?
C4 C5 1.375(6) . ?
C6 C7 1.367(6) . ?
C7 C8 1.393(5) . ?
C8 C9 1.396(6) . ?
C9 C10 1.367(6) . ?