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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100391.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_8100391
loop_
_publ_author_name
'Moubaraki, B.'
'Murray, K. S.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of [bis-tris(pyrazolyl)methanecobalt(II)] [chloro-
bis(η²-benzoato)-η¹-benzoato-manganate(II)] hydrate, 
Co(C₁₀H₁₀N₆)Mn(C₇H₅O₂)₃Cl · H₂O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              354
_journal_page_last               356
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'Co(C10H10N6) Mn(C7H5O2)3Cl &#x00B7; H2O'
_chemical_formula_sum            'C41 H37 Cl Co Mn N12 O7'
_chemical_formula_weight         959.14
_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
_cell_angle_beta                 106.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.024(5)
_cell_length_b                   13.23(1)
_cell_length_c                   20.833(4)
_cell_measurement_temperature    293
_cell_volume                     4234(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.505
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C41 H37 Cl1 Co1 N12 Mn1 O7 '
_cod_database_code               8100391
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+x,1/2-y,1/2+z
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
Co1 Co 0.0000 0.5000 0.0000 0.0457(3) Uani 1 2 d S . .
Co2 Co 0.0000 0.5000 -0.5000 0.0390(3) Uani 1 2 d S . .
Mn Mn -0.05309(6) 0.03382(7) -0.25232(4) 0.0509(3) Uani 1 4 d . . .
Cl1 Cl -0.09355(10) 0.08017(12) -0.37063(7) 0.0627(4) Uani 1 4 d . . .
O1 O 0.1325(3) 0.0367(4) -0.3424(2) 0.1132(19) Uani 1 4 d D . .
H1w H 0.1437 0.1113 -0.3204 0.075 Uiso 1 4 d D . .
H2w H 0.1165 -0.0180 -0.3132 0.075 Uiso 1 4 d D . .
O71 O 0.0255(3) 0.1586(3) -0.2189(2) 0.0699(13) Uani 1 4 d . . .
O72 O 0.1249(3) 0.2132(4) -0.2649(2) 0.0775(14) Uani 1 4 d . . .
O81 O 0.0429(3) -0.0825(3) -0.2491(2) 0.0679(12) Uani 1 4 d . . .
O82 O -0.0920(3) -0.1378(3) -0.2693(2) 0.0669(12) Uani 1 4 d . . .
O91 O -0.0613(3) 0.0112(4) -0.1455(2) 0.0831(14) Uani 1 4 d . . .
O92 O -0.1680(3) 0.0883(3) -0.2203(2) 0.0769(13) Uani 1 4 d . . .
N11 N 0.1147(3) 0.5302(4) -0.0247(2) 0.0505(12) Uani 1 4 d . . .
N12 N 0.1922(3) 0.5139(3) 0.0227(2) 0.0419(11) Uani 1 4 d . . .
N21 N 0.0686(3) 0.3714(4) 0.0505(2) 0.0495(12) Uani 1 4 d . . .
N22 N 0.1522(3) 0.3851(3) 0.0887(2) 0.0446(11) Uani 1 4 d . . .
N31 N 0.0642(3) 0.5764(3) 0.0912(2) 0.0494(12) Uani 1 4 d . . .
N32 N 0.1502(3) 0.5564(3) 0.1196(2) 0.0416(11) Uani 1 4 d . . .
N41 N 0.1126(3) 0.4722(3) -0.4202(2) 0.0418(11) Uani 1 4 d . . .
N42 N 0.1168(3) 0.3842(3) -0.3850(2) 0.0398(10) Uani 1 4 d . . .
N51 N -0.0677(3) 0.4448(3) -0.4335(2) 0.0418(11) Uani 1 4 d . . .
N52 N -0.0328(3) 0.3637(3) -0.3939(2) 0.0395(10) Uani 1 4 d . . .
N61 N 0.0116(3) 0.3434(3) -0.5204(2) 0.0426(11) Uani 1 4 d . . .
N62 N 0.0297(3) 0.2763(3) -0.4683(2) 0.0420(11) Uani 1 4 d . . .
C1 C 0.1934(3) 0.4819(4) 0.0893(2) 0.0423(14) Uani 1 4 d . . .
H1 H 0.2541 0.4765 0.1166 0.075(4) Uiso 1 4 calc R . .
C2 C 0.0438(3) 0.3152(4) -0.4009(3) 0.0415(13) Uani 1 4 d . . .
H2 H 0.0577 0.2584 -0.3695 0.075(4) Uiso 1 4 calc R . .
C11 C 0.1362(4) 0.5604(4) -0.0784(3) 0.0556(16) Uani 1 4 d . . .
H11 H 0.0963 0.5778 -0.1188 0.075(4) Uiso 1 4 calc R . .
C12 C 0.2253(4) 0.5627(4) -0.0669(3) 0.0573(16) Uani 1 4 d . . .
H12 H 0.2558 0.5806 -0.0971 0.075(4) Uiso 1 4 calc R . .
C13 C 0.2593(3) 0.5332(4) -0.0018(3) 0.0492(15) Uani 1 4 d . . .
H13 H 0.3180 0.5276 0.0211 0.075(4) Uiso 1 4 calc R . .
C21 C 0.0467(4) 0.2812(5) 0.0682(3) 0.0586(16) Uani 1 4 d . . .
H21 H -0.0071 0.2509 0.0497 0.075(4) Uiso 1 4 calc R . .
C22 C 0.1138(4) 0.2377(5) 0.1174(3) 0.0642(18) Uani 1 4 d . . .
H22 H 0.1137 0.1752 0.1378 0.075(4) Uiso 1 4 calc R . .
C23 C 0.1799(4) 0.3058(5) 0.1298(3) 0.0549(16) Uani 1 4 d . . .
H23 H 0.2342 0.2989 0.1609 0.075(4) Uiso 1 4 calc R . .
C31 C 0.0445(4) 0.6451(4) 0.1313(3) 0.0549(16) Uani 1 4 d . . .
H31 H -0.0103 0.6738 0.1244 0.075(4) Uiso 1 4 calc R . .
C32 C 0.1171(4) 0.6683(5) 0.1853(3) 0.0575(16) Uani 1 4 d . . .
H32 H 0.1197 0.7137 0.2199 0.075(4) Uiso 1 4 calc R . .
C33 C 0.1827(4) 0.6102(4) 0.1760(3) 0.0499(15) Uani 1 4 d . . .
H33 H 0.2397 0.6080 0.2036 0.075(4) Uiso 1 4 calc R . .
C41 C 0.1909(4) 0.5132(4) -0.3966(3) 0.0499(15) Uani 1 4 d . . .
H41 H 0.2073 0.5743 -0.4115 0.075(4) Uiso 1 4 calc R . .
C42 C 0.2455(4) 0.4540(5) -0.3474(3) 0.0563(16) Uani 1 4 d . . .
H42 H 0.3029 0.4673 -0.3234 0.075(4) Uiso 1 4 calc R . .
C43 C 0.1965(3) 0.3718(5) -0.3417(2) 0.0469(15) Uani 1 4 d . . .
H43 H 0.2149 0.3171 -0.3132 0.075(4) Uiso 1 4 calc R . .
C51 C -0.1384(4) 0.4671(4) -0.4161(3) 0.0502(14) Uani 1 4 d . . .
H51 H -0.1762 0.5195 -0.4350 0.075(4) Uiso 1 4 calc R . .
C52 C -0.1502(4) 0.4027(4) -0.3661(3) 0.0526(15) Uani 1 4 d . . .
H52 H -0.1953 0.4040 -0.3461 0.075(4) Uiso 1 4 calc R . .
C53 C -0.0810(4) 0.3375(4) -0.3530(3) 0.0480(14) Uani 1 4 d . . .
H53 H -0.0695 0.2852 -0.3218 0.075(4) Uiso 1 4 calc R . .
C61 C 0.0058(4) 0.2856(5) -0.5737(3) 0.0515(15) Uani 1 4 d . . .
H61 H -0.0069 0.3099 -0.6173 0.075(4) Uiso 1 4 calc R . .
C62 C 0.0211(4) 0.1843(5) -0.5563(3) 0.0586(17) Uani 1 4 d . . .
H62 H 0.0212 0.1303 -0.5848 0.075(4) Uiso 1 4 calc R . .
C63 C 0.0360(4) 0.1809(4) -0.4882(3) 0.0518(15) Uani 1 4 d . . .
H63 H 0.0482 0.1238 -0.4611 0.075(4) Uiso 1 4 calc R . .
C71 C 0.0981(4) 0.1960(4) -0.2152(3) 0.0478(15) Uani 1 4 d . . .
C72 C 0.1567(4) 0.2205(4) -0.1472(3) 0.0437(14) Uani 1 4 d . . .
C73 C 0.1393(4) 0.1788(4) -0.0911(3) 0.0506(15) Uani 1 4 d . . .
H73 H 0.0908 0.1377 -0.0958 0.075(4) Uiso 1 4 calc R . .
C74 C 0.1949(5) 0.1991(5) -0.0282(3) 0.069(2) Uani 1 4 d . . .
H74 H 0.1843 0.1704 0.0095 0.075(4) Uiso 1 4 calc R . .
C75 C 0.2648(5) 0.2607(6) -0.0212(4) 0.076(2) Uani 1 4 d . . .
H75 H 0.3014 0.2744 0.0213 0.075(4) Uiso 1 4 calc R . .
C76 C 0.2816(4) 0.3026(5) -0.0763(4) 0.073(2) Uani 1 4 d . . .
H76 H 0.3292 0.3453 -0.0710 0.075(4) Uiso 1 4 calc R . .
C77 C 0.2281(4) 0.2817(4) -0.1395(3) 0.0536(16) Uani 1 4 d . . .
H77 H 0.2404 0.3090 -0.1770 0.075(4) Uiso 1 4 calc R . .
C81 C -0.0121(4) -0.1541(5) -0.2573(3) 0.0515(15) Uani 1 4 d . . .
C82 C 0.0212(4) -0.2608(5) -0.2537(3) 0.0486(15) Uani 1 4 d . . .
C83 C 0.1062(4) -0.2802(5) -0.2521(3) 0.0624(17) Uani 1 4 d . . .
H83 H 0.1435 -0.2263 -0.2522 0.075(4) Uiso 1 4 calc R . .
C84 C 0.1374(5) -0.3772(7) -0.2504(3) 0.078(2) Uani 1 4 d . . .
H84 H 0.1952 -0.3890 -0.2485 0.075(4) Uiso 1 4 calc R . .
C85 C 0.0818(7) -0.4562(7) -0.2514(3) 0.090(3) Uani 1 4 d . . .
H85 H 0.1019 -0.5221 -0.2513 0.075(4) Uiso 1 4 calc R . .
C86 C -0.0022(6) -0.4397(5) -0.2525(3) 0.077(2) Uani 1 4 d . . .
H86 H -0.0385 -0.4943 -0.2518 0.075(4) Uiso 1 4 calc R . .
C87 C -0.0342(4) -0.3420(5) -0.2546(3) 0.0593(17) Uani 1 4 d . . .
H87 H -0.0922 -0.3309 -0.2566 0.075(4) Uiso 1 4 calc R . .
C91 C -0.1305(5) 0.0634(5) -0.1614(4) 0.0630(18) Uani 1 4 d . . .
C92 C -0.1654(4) 0.0997(5) -0.1053(4) 0.0636(18) Uani 1 4 d . . .
C93 C -0.1258(5) 0.0694(6) -0.0407(4) 0.081(2) Uani 1 4 d . . .
H93 H -0.0809 0.0223 -0.0323 0.075(4) Uiso 1 4 calc R . .
C94 C -0.1525(7) 0.1083(7) 0.0117(4) 0.104(3) Uani 1 4 d . . .
H94 H -0.1269 0.0860 0.0552 0.075(4) Uiso 1 4 calc R . .
C95 C -0.2165(8) 0.1795(7) -0.0005(6) 0.119(4) Uani 1 4 d . . .
H95 H -0.2330 0.2076 0.0350 0.075(4) Uiso 1 4 calc R . .
C96 C -0.2561(6) 0.2095(6) -0.0639(6) 0.107(3) Uani 1 4 d . . .
H96 H -0.3009 0.2567 -0.0719 0.075(4) Uiso 1 4 calc R . .
C97 C -0.2307(5) 0.1706(5) -0.1166(4) 0.078(2) Uani 1 4 d . . .
H97 H -0.2578 0.1923 -0.1600 0.075(4) Uiso 1 4 calc R . .
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
Co1 N11 2.084(4) . ?
Co1 N11 2.084(4) 3_565 ?
Co1 N21 2.133(5) . ?
Co1 N21 2.133(5) 3_565 ?
Co1 N31 2.140(4) 3_565 ?
Co1 N31 2.140(4) . ?
Co2 N41 2.109(4) . ?
Co2 N41 2.109(4) 3_564 ?
Co2 N51 2.118(4) 3_564 ?
Co2 N51 2.118(4) . ?
Co2 N61 2.134(5) . ?
Co2 N61 2.134(5) 3_564 ?
Mn O71 2.073(4) . ?
Mn O81 2.164(4) . ?
Mn O92 2.248(5) . ?
Mn O91 2.286(4) . ?
Mn O82 2.355(5) . ?
Mn Cl1 2.4415(18) . ?
Mn C91 2.573(7) . ?
Mn C81 2.580(7) . ?
O71 C71 1.246(6) . ?
O72 C71 1.249(6) . ?
O81 C81 1.272(7) . ?
O82 C81 1.250(6) . ?
O91 C91 1.268(7) . ?
O92 C91 1.249(7) . ?
N11 C11 1.322(6) . ?
N11 N12 1.367(5) . ?
N12 C13 1.340(6) . ?
N12 C1 1.445(6) . ?
N21 C21 1.325(7) . ?
N21 N22 1.362(5) . ?
N22 C23 1.348(6) . ?
N22 C1 1.439(6) . ?
N31 C31 1.331(6) . ?
N31 N32 1.361(5) . ?
N32 C33 1.345(6) . ?
N32 C1 1.448(6) . ?
N41 C41 1.326(6) . ?
N41 N42 1.367(5) . ?
N42 C43 1.347(6) . ?
N42 C2 1.446(6) . ?
N51 C51 1.317(6) . ?
N51 N52 1.371(5) . ?
N52 C53 1.351(6) . ?
N52 C2 1.428(6) . ?
N61 C61 1.330(6) . ?
N61 N62 1.368(5) . ?
N62 C63 1.340(6) . ?
N62 C2 1.452(6) . ?
C11 C12 1.378(7) . ?
C12 C13 1.366(7) . ?
C21 C22 1.383(8) . ?
C22 C23 1.357(8) . ?
C31 C32 1.402(8) . ?
C32 C33 1.362(7) . ?
C41 C42 1.385(7) . ?
C42 C43 1.365(7) . ?
C51 C52 1.399(7) . ?
C52 C53 1.370(7) . ?
C61 C62 1.392(8) . ?
C62 C63 1.371(7) . ?
C71 C72 1.496(7) . ?
C72 C77 1.373(7) . ?
C72 C73 1.392(7) . ?
C73 C74 1.385(8) . ?
C74 C75 1.360(9) . ?
C75 C76 1.368(9) . ?
C76 C77 1.381(8) . ?
C81 C82 1.504(8) . ?
C82 C83 1.377(7) . ?
C82 C87 1.391(8) . ?
C83 C84 1.373(9) . ?
C84 C85 1.370(10) . ?
C85 C86 1.356(10) . ?
C86 C87 1.387(8) . ?
C91 C92 1.510(9) . ?
C92 C93 1.375(9) . ?
C92 C97 1.374(9) . ?
C93 C94 1.382(10) . ?
C94 C95 1.361(12) . ?
C95 C96 1.352(12) . ?
C96 C97 1.376(10) . ?
