#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300626.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_4300626
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051672z
_journal_year                    2006
_chemical_formula_moiety         'Mn (C22 H22 O7) (O H2)(C2 H3 N)(Cl2 O8)'
_chemical_formula_sum            'C24 H27 Cl2 Mn N O16'
_chemical_formula_weight         711.32
_chemical_name_common            '[1.Mn.CH3CN.H2O](ClO4)2'
_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                 95.75(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1318(17)
_cell_length_b                   11.8030(4)
_cell_length_c                   23.999(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2855.5(10)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.655
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300626
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
Mn1 Mn 0.33181(7) 0.75958(6) -0.15266(3) 0.02869(19) Uani 1 1 d D . .
O7 O 0.2415(3) 0.5646(2) -0.10081(12) 0.0305(7) Uani 1 1 d . A .
C7 C 0.5389(4) 0.7221(3) 0.01694(16) 0.0241(10) Uani 1 1 d . A .
C6 C 0.6314(4) 0.8020(4) 0.00192(17) 0.0265(10) Uani 1 1 d D . .
O2 O 0.4119(3) 0.7239(3) -0.07024(12) 0.0369(8) Uani 1 1 d . A .
O16 O 0.4809(3) 0.6577(3) -0.18214(14) 0.0369(8) Uani 1 1 d D A .
H16E H 0.503(4) 0.598(3) -0.1653(17) 0.031(14) Uiso 1 1 d D . .
H16F H 0.551(4) 0.683(5) -0.193(3) 0.09(2) Uiso 1 1 d D . .
O5 O 0.3016(3) 0.8398(3) -0.23630(12) 0.0397(8) Uani 1 1 d . A .
C14 C 0.3582(4) 0.5476(3) 0.04851(17) 0.0250(10) Uani 1 1 d . . .
O1 O 0.4791(3) 0.5548(3) 0.13762(12) 0.0372(8) Uani 1 1 d . . .
C9 C 0.3465(4) 0.5847(3) -0.00787(17) 0.0227(9) Uani 1 1 d . A .
C8 C 0.4307(4) 0.6787(3) -0.02397(17) 0.0236(9) Uani 1 1 d . . .
O6 O 0.1831(3) 0.6525(3) -0.20664(12) 0.0350(8) Uani 1 1 d . A .
C2 C 0.5488(4) 0.6850(4) 0.07296(17) 0.0263(10) Uani 1 1 d . . .
C12 C 0.1708(5) 0.4256(4) 0.0291(2) 0.0355(11) Uani 1 1 d . . .
H12 H 0.1111 0.3737 0.0414 0.043 Uiso 1 1 calc R . .
C10 C 0.2460(4) 0.5366(4) -0.04571(18) 0.0256(10) Uani 1 1 d . . .
C22 C 0.1383(4) 0.5139(4) -0.13910(18) 0.0343(11) Uani 1 1 d . . .
H22A H 0.0533 0.5486 -0.1344 0.041 Uiso 1 1 calc R A .
H22B H 0.1320 0.4334 -0.1317 0.041 Uiso 1 1 calc R . .
C3 C 0.6434(4) 0.7309(4) 0.11240(18) 0.0309(11) Uani 1 1 d . A .
H3 H 0.6477 0.7072 0.1495 0.037 Uiso 1 1 calc R . .
C20 C 0.1824(5) 0.6769(5) -0.26519(19) 0.0468(14) Uani 1 1 d . . .
H20A H 0.1035 0.6460 -0.2859 0.056 Uiso 1 1 calc R A .
H20B H 0.2598 0.6443 -0.2798 0.056 Uiso 1 1 calc R . .
C1 C 0.4625(4) 0.5936(4) 0.09022(17) 0.0280(10) Uani 1 1 d . A .
C4 C 0.7310(5) 0.8113(4) 0.09685(19) 0.0372(12) Uani 1 1 d . . .
H4 H 0.7936 0.8426 0.1235 0.045 Uiso 1 1 calc R A .
C13 C 0.2706(4) 0.4684(4) 0.06634(19) 0.0329(11) Uani 1 1 d . . .
H13 H 0.2793 0.4441 0.1034 0.039 Uiso 1 1 calc R . .
C5 C 0.7257(5) 0.8457(4) 0.04143(19) 0.0372(12) Uani 1 1 d . A .
H5 H 0.7863 0.8987 0.0308 0.045 Uiso 1 1 calc R . .
C18 C 0.3190(6) 0.9596(4) -0.2371(2) 0.0526(15) Uani 1 1 d . . .
H18A H 0.2500 0.9970 -0.2186 0.063 Uiso 1 1 calc R A .
H18B H 0.3156 0.9870 -0.2753 0.063 Uiso 1 1 calc R . .
C11 C 0.1581(4) 0.4586(4) -0.02623(19) 0.0328(11) Uani 1 1 d . A .
H11 H 0.0903 0.4286 -0.0508 0.039 Uiso 1 1 calc R . .
C19 C 0.1842(5) 0.8028(5) -0.2702(2) 0.0488(14) Uani 1 1 d . A .
H19A H 0.1877 0.8253 -0.3089 0.059 Uiso 1 1 calc R . .
H19B H 0.1055 0.8355 -0.2568 0.059 Uiso 1 1 calc R . .
C21 C 0.1736(5) 0.5328(4) -0.19703(19) 0.0404(12) Uani 1 1 d . A .
H21A H 0.2577 0.4966 -0.2018 0.049 Uiso 1 1 calc R . .
H21B H 0.1062 0.5000 -0.2238 0.049 Uiso 1 1 calc R . .
O3 O 0.6299(16) 0.8388(8) -0.0528(3) 0.0306(16) Uani 0.750(6) 1 d PD A 3
C15 C 0.5650(8) 0.9473(5) -0.0620(2) 0.0369(17) Uani 0.750(6) 1 d PD A 3
H15A H 0.6106 1.0043 -0.0381 0.044 Uiso 0.750(6) 1 calc PR A 3
H15B H 0.4740 0.9425 -0.0529 0.044 Uiso 0.750(6) 1 calc PR A 3
C16 C 0.5678(7) 0.9796(6) -0.1227(3) 0.0420(17) Uani 0.750(6) 1 d PD A 3
H16A H 0.5676 1.0614 -0.1267 0.050 Uiso 0.750(6) 1 calc PR A 3
H16B H 0.6470 0.9499 -0.1370 0.050 Uiso 0.750(6) 1 calc PR A 3
O4 O 0.449(2) 0.9309(14) -0.1536(4) 0.0488(16) Uani 0.750(6) 1 d PD A 3
O3' O 0.648(5) 0.817(2) -0.0545(9) 0.0306(16) Uani 0.250(6) 1 d PD A 4
C15' C 0.6437(19) 0.9320(16) -0.0752(8) 0.0369(17) Uani 0.250(6) 1 d PD A 4
H15C H 0.6922 0.9364 -0.1080 0.044 Uiso 0.250(6) 1 calc PR A 4
H15D H 0.6870 0.9817 -0.0468 0.044 Uiso 0.250(6) 1 calc PR A 4
C16' C 0.5046(18) 0.9719(17) -0.0903(8) 0.0420(17) Uani 0.250(6) 1 d PD A 4
H16C H 0.5007 1.0540 -0.0886 0.050 Uiso 0.250(6) 1 calc PR A 4
H16D H 0.4464 0.9411 -0.0644 0.050 Uiso 0.250(6) 1 calc PR A 4
O4' O 0.461(7) 0.931(4) -0.1501(11) 0.0488(16) Uani 0.250(6) 1 d PD A 4
C17 C 0.4499(6) 0.9821(5) -0.2070(3) 0.0604(17) Uani 1 1 d D A .
H17A H 0.5195 0.9497 -0.2269 0.072 Uiso 1 1 calc R B 3
H17B H 0.4650 1.0631 -0.2032 0.072 Uiso 1 1 calc R B 3
Cl1 Cl 0.80598(11) 0.75173(11) -0.22146(4) 0.0361(3) Uani 1 1 d . . .
O12 O 0.8286(4) 0.6671(3) -0.17924(15) 0.0533(10) Uani 1 1 d . . .
O15 O 0.6658(3) 0.7600(4) -0.23817(16) 0.0662(12) Uani 1 1 d . . .
O13 O 0.8669(4) 0.7239(4) -0.26992(15) 0.0764(14) Uani 1 1 d . . .
O14 O 0.8560(5) 0.8567(3) -0.20036(17) 0.0866(16) Uani 1 1 d . . .
N1 N 0.1647(4) 0.8403(4) -0.11998(17) 0.0433(11) Uani 1 1 d . A .
C23 C 0.0712(5) 0.8534(4) -0.0994(2) 0.0398(12) Uani 1 1 d . . .
C24 C -0.0498(5) 0.8685(5) -0.0726(2) 0.0500(14) Uani 1 1 d . A .
H24A H -0.0763 0.9466 -0.0750 0.075 Uiso 1 1 calc R . .
H24B H -0.0345 0.8468 -0.0339 0.075 Uiso 1 1 calc R . .
H24C H -0.1188 0.8221 -0.0910 0.075 Uiso 1 1 calc R . .
Cl2 Cl 0.1537(3) 0.8019(2) 0.06969(12) 0.0365(5) Uani 0.831(5) 1 d PD C 1
O11 O 0.2694(5) 0.7697(7) 0.1055(3) 0.0581(18) Uani 0.831(5) 1 d PD C 1
O10 O 0.0646(5) 0.8609(5) 0.1026(2) 0.0668(16) Uani 0.831(5) 1 d PD C 1
O8 O 0.0876(5) 0.7053(4) 0.0436(3) 0.0763(19) Uani 0.831(5) 1 d PD C 1
O9 O 0.1886(6) 0.8740(5) 0.0262(2) 0.0839(19) Uani 0.831(5) 1 d PD C 1
Cl2' Cl 0.1271(15) 0.7775(12) 0.0731(7) 0.0365(5) Uani 0.169(5) 1 d PD C 2
O11' O 0.268(2) 0.788(4) 0.0892(16) 0.0581(18) Uani 0.169(5) 1 d PD C 2
O10' O 0.063(3) 0.8847(19) 0.0739(11) 0.0668(16) Uani 0.169(5) 1 d PD C 2
O8' O 0.070(2) 0.6925(16) 0.1033(10) 0.0763(19) Uani 0.169(5) 1 d PD C 2
O9' O 0.122(3) 0.743(2) 0.0162(8) 0.0839(19) Uani 0.169(5) 1 d PD C 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 O2 2.104(4) . ?
Mn1 O16 2.107(4) . ?
Mn1 N1 2.158(5) . ?
Mn1 O5 2.212(3) . ?
Mn1 O6 2.270(4) . ?
Mn1 O4 2.344(6) . ?
Mn1 O4' 2.406(15) . ?
O7 C10 1.359(5) . ?
O7 C22 1.450(5) . ?
C7 C6 1.402(6) . ?
C7 C2 1.408(5) . ?
C7 C8 1.487(6) . ?
C6 C5 1.377(6) . ?
C6 O3 1.382(7) . ?
C6 O3' 1.393(17) . ?
O2 C8 1.230(5) . ?
O16 H16E 0.84(3) . ?
O16 H16F 0.84(3) . ?
O5 C18 1.426(6) . ?
O5 C19 1.439(6) . ?
C14 C13 1.386(6) . ?
C14 C9 1.416(5) . ?
C14 C1 1.483(6) . ?
O1 C1 1.222(5) . ?
C9 C10 1.413(6) . ?
C9 C8 1.475(6) . ?
O6 C20 1.434(5) . ?
O6 C21 1.436(5) . ?
C2 C3 1.388(6) . ?
C2 C1 1.474(6) . ?
C12 C11 1.377(6) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9300 . ?
C10 C11 1.393(6) . ?
C22 C21 1.487(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C20 C19 1.491(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C18 C17 1.469(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C11 H11 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O3 C15 1.447(9) . ?
C15 C16 1.509(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O4 1.469(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O4 C17 1.417(8) . ?
O3' C15' 1.441(18) . ?
C15' C16' 1.496(17) . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' O4' 1.54(2) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
O4' C17 1.489(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
Cl1 O13 1.409(4) . ?
Cl1 O14 1.413(4) . ?
Cl1 O12 1.425(3) . ?
Cl1 O15 1.440(4) . ?
N1 C23 1.122(6) . ?
C23 C24 1.452(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cl2 O9 1.418(5) . ?
Cl2 O11 1.434(5) . ?
Cl2 O8 1.434(5) . ?
Cl2 O10 1.437(5) . ?
Cl2' O8' 1.395(16) . ?
Cl2' O9' 1.421(17) . ?
Cl2' O10' 1.421(16) . ?
Cl2' O11' 1.450(16) . ?
