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#$Date: 2018-08-26 01:05:19 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301028.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_4301028
loop_
_publ_author_name
'Aromí, Guillem'
'Telser, Joshua'
'Ozarowski, Andrew'
'Brunel, Louis-Claude'
'Stoeckli-Evans, Helen-Margaret'
'Krzystek, J.'
_publ_section_title
;
 Synthesis, Crystal Structure, and High-Precision High-Frequency and -Field
 Electron Paramagnetic Resonance Investigation of a Manganese(III) Complex:
 [Mn(dbm)2(py)2](ClO4)
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              187
_journal_page_last               196
_journal_paper_doi               10.1021/ic049180u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C40 H32 Mn N2 O4, (Cl O4)'
_chemical_formula_sum            'C40 H32 Cl Mn N2 O8'
_chemical_formula_weight         759.07
_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                 100.144(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2851(4)
_cell_length_b                   24.0826(9)
_cell_length_c                   17.9576(9)
_cell_measurement_temperature    153(2)
_cell_volume                     3527.0(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.429
_cod_duplicate_entry             4308420
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301028
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.47858(5) 0.341737(16) 0.32961(2) 0.03324(9) Uani 1 1 d . . .
O11 O 0.4406(3) 0.39483(9) 0.29537(12) 0.0794(6) Uani 1 1 d . . .
O12 O 0.6249(2) 0.34809(7) 0.38430(9) 0.0596(4) Uani 1 1 d . . .
O13 O 0.3479(3) 0.32736(10) 0.36646(13) 0.0945(8) Uani 1 1 d . . .
O14 O 0.4999(3) 0.30209(11) 0.27528(13) 0.1086(10) Uani 1 1 d . . .
Mn1 Mn 0.27891(2) 0.089323(9) 0.278593(11) 0.02150(6) Uani 1 1 d . . .
O1 O 0.18420(12) 0.03827(4) 0.34002(5) 0.02482(19) Uani 1 1 d . . .
O2 O 0.41204(12) 0.12193(4) 0.36581(5) 0.0256(2) Uani 1 1 d . . .
O3 O 0.38638(12) 0.13527(4) 0.21568(5) 0.02493(19) Uani 1 1 d . . .
O4 O 0.13063(12) 0.06037(4) 0.19460(5) 0.02525(19) Uani 1 1 d . . .
N1 N 0.46340(15) 0.02025(5) 0.26756(7) 0.0271(2) Uani 1 1 d . . .
N2 N 0.09208(15) 0.15720(5) 0.28662(7) 0.0282(2) Uani 1 1 d . . .
C1 C 0.4133(2) -0.03012(7) 0.24244(9) 0.0326(3) Uani 1 1 d . . .
H1 H 0.302(3) -0.0348(9) 0.2298(12) 0.042(6) Uiso 1 1 d . . .
C2 C 0.5212(3) -0.07252(8) 0.23426(11) 0.0420(4) Uani 1 1 d . . .
H2 H 0.476(3) -0.1074(10) 0.2191(13) 0.048(6) Uiso 1 1 d . . .
C3 C 0.6878(3) -0.06256(9) 0.25319(11) 0.0468(4) Uani 1 1 d . . .
H3 H 0.766(4) -0.0908(12) 0.2473(18) 0.073(8) Uiso 1 1 d . . .
C4 C 0.7403(2) -0.01065(9) 0.27952(11) 0.0445(4) Uani 1 1 d . . .
H4 H 0.857(3) -0.0018(11) 0.2928(14) 0.060(7) Uiso 1 1 d . . .
C5 C 0.62491(19) 0.02926(8) 0.28603(10) 0.0355(3) Uani 1 1 d . . .
H5 H 0.654(3) 0.0678(10) 0.3082(13) 0.046(6) Uiso 1 1 d . . .
C6 C -0.06728(18) 0.14465(7) 0.27986(9) 0.0330(3) Uani 1 1 d . . .
H6 H -0.095(2) 0.1065(9) 0.2619(11) 0.033(5) Uiso 1 1 d . . .
C7 C -0.1831(2) 0.18207(9) 0.29534(11) 0.0425(4) Uani 1 1 d . . .
H7 H -0.294(3) 0.1710(11) 0.2907(14) 0.059(7) Uiso 1 1 d . . .
C8 C -0.1344(2) 0.23515(9) 0.31664(12) 0.0477(4) Uani 1 1 d . . .
H8 H -0.211(3) 0.2626(12) 0.3294(15) 0.066(7) Uiso 1 1 d . . .
C9 C 0.0286(2) 0.24922(8) 0.32107(11) 0.0442(4) Uani 1 1 d . . .
H9 H 0.070(3) 0.2852(11) 0.3340(14) 0.052(6) Uiso 1 1 d . . .
C10 C 0.1382(2) 0.20916(7) 0.30619(10) 0.0356(3) Uani 1 1 d . . .
H10 H 0.257(3) 0.2174(9) 0.3104(12) 0.044(6) Uiso 1 1 d . . .
C11 C 0.24080(16) 0.02596(6) 0.40949(7) 0.0230(2) Uani 1 1 d . . .
C12 C 0.17577(16) -0.02593(6) 0.43703(8) 0.0248(3) Uani 1 1 d . . .
C13 C 0.11475(19) -0.06687(6) 0.38484(9) 0.0299(3) Uani 1 1 d . . .
H13 H 0.119(2) -0.0625(9) 0.3319(12) 0.035(5) Uiso 1 1 d . . .
C14 C 0.0533(2) -0.11615(7) 0.40855(11) 0.0376(3) Uani 1 1 d . . .
H14 H 0.018(3) -0.1452(10) 0.3729(13) 0.049(6) Uiso 1 1 d . . .
C15 C 0.0495(2) -0.12441(7) 0.48452(11) 0.0397(4) Uani 1 1 d . . .
H15 H 0.008(3) -0.1578(10) 0.5047(13) 0.049(6) Uiso 1 1 d . . .
C16 C 0.1081(2) -0.08379(7) 0.53659(10) 0.0374(3) Uani 1 1 d . . .
H16 H 0.105(3) -0.0888(9) 0.5859(14) 0.047(6) Uiso 1 1 d . . .
C17 C 0.1724(2) -0.03479(7) 0.51358(9) 0.0317(3) Uani 1 1 d . . .
H17 H 0.208(3) -0.0057(9) 0.5502(12) 0.037(5) Uiso 1 1 d . . .
C18 C 0.35328(19) 0.05848(6) 0.45736(8) 0.0286(3) Uani 1 1 d . . .
H18 H 0.382(3) 0.0474(9) 0.5070(12) 0.039(5) Uiso 1 1 d . . .
C19 C 0.41980(16) 0.10786(6) 0.43527(7) 0.0231(2) Uani 1 1 d . . .
C20 C 0.50231(16) 0.14806(6) 0.49208(8) 0.0247(3) Uani 1 1 d . . .
C21 C 0.5098(2) 0.14002(7) 0.56956(9) 0.0341(3) Uani 1 1 d . . .
H21 H 0.470(3) 0.1075(9) 0.5878(12) 0.039(5) Uiso 1 1 d . . .
C22 C 0.5801(2) 0.17987(8) 0.62066(9) 0.0402(4) Uani 1 1 d . . .
H22 H 0.584(3) 0.1726(10) 0.6761(14) 0.054(6) Uiso 1 1 d . . .
C23 C 0.6423(2) 0.22817(7) 0.59542(10) 0.0375(3) Uani 1 1 d . . .
H23 H 0.690(3) 0.2562(10) 0.6324(13) 0.051(6) Uiso 1 1 d . . .
C24 C 0.6359(2) 0.23671(7) 0.51879(10) 0.0360(3) Uani 1 1 d . . .
H24 H 0.679(3) 0.2693(11) 0.5022(14) 0.057(7) Uiso 1 1 d . . .
C25 C 0.56616(19) 0.19699(7) 0.46731(9) 0.0300(3) Uani 1 1 d . . .
H25 H 0.562(2) 0.2029(8) 0.4148(12) 0.035(5) Uiso 1 1 d . . .
C26 C 0.35292(16) 0.13804(5) 0.14293(7) 0.0216(2) Uani 1 1 d . . .
C27 C 0.46938(16) 0.17114(6) 0.10731(8) 0.0233(2) Uani 1 1 d . . .
C28 C 0.54656(18) 0.21688(6) 0.14538(9) 0.0294(3) Uani 1 1 d . . .
H28 H 0.520(2) 0.2277(8) 0.1918(11) 0.032(5) Uiso 1 1 d . . .
C29 C 0.6584(2) 0.24764(7) 0.11369(11) 0.0371(3) Uani 1 1 d . . .
H29 H 0.711(3) 0.2788(10) 0.1382(13) 0.051(6) Uiso 1 1 d . . .
C30 C 0.6958(2) 0.23227(8) 0.04424(11) 0.0400(4) Uani 1 1 d . . .
H30 H 0.773(3) 0.2527(10) 0.0230(13) 0.049(6) Uiso 1 1 d . . .
C31 C 0.6203(2) 0.18682(8) 0.00648(11) 0.0418(4) Uani 1 1 d . . .
H31 H 0.644(3) 0.1759(10) -0.0389(14) 0.054(6) Uiso 1 1 d . . .
C32 C 0.5061(2) 0.15640(7) 0.03717(9) 0.0340(3) Uani 1 1 d . . .
H32 H 0.456(3) 0.1238(10) 0.0100(13) 0.046(6) Uiso 1 1 d . . .
C33 C 0.21751(17) 0.11337(6) 0.09804(8) 0.0250(3) Uani 1 1 d . . .
H33 H 0.201(2) 0.1225(8) 0.0487(12) 0.034(5) Uiso 1 1 d . . .
C34 C 0.11009(16) 0.07723(5) 0.12588(7) 0.0216(2) Uani 1 1 d . . .
C35 C -0.03594(16) 0.05452(6) 0.07600(8) 0.0231(2) Uani 1 1 d . . .
C36 C -0.11336(18) 0.00778(6) 0.09959(9) 0.0287(3) Uani 1 1 d . . .
H36 H -0.066(3) -0.0093(10) 0.1482(12) 0.043(6) Uiso 1 1 d . . .
C37 C -0.24876(19) -0.01469(7) 0.05344(10) 0.0344(3) Uani 1 1 d . . .
H37 H -0.298(3) -0.0481(10) 0.0686(13) 0.050(6) Uiso 1 1 d . . .
C38 C -0.30781(17) 0.00879(7) -0.01619(9) 0.0322(3) Uani 1 1 d . . .
H38 H -0.400(2) -0.0062(8) -0.0488(11) 0.034(5) Uiso 1 1 d . . .
C39 C -0.23300(19) 0.05520(8) -0.03963(9) 0.0343(3) Uani 1 1 d . . .
H39 H -0.273(3) 0.0712(10) -0.0869(13) 0.045(6) Uiso 1 1 d . . .
C40 C -0.09713(19) 0.07816(7) 0.00617(9) 0.0307(3) Uani 1 1 d . . .
H40 H -0.045(2) 0.1102(9) -0.0098(12) 0.036(5) Uiso 1 1 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
Cl1 O14 1.3985(17) . ?
Cl1 O13 1.4081(18) . ?
Cl1 O11 1.4297(18) . ?
Cl1 O12 1.4278(15) . ?
Mn1 O4 1.9021(10) . ?
Mn1 O3 1.9100(10) . ?
Mn1 O1 1.9102(10) . ?
Mn1 O2 1.9178(10) . ?
Mn1 N2 2.2731(13) . ?
Mn1 N1 2.2912(13) . ?
O1 C11 1.2876(16) . ?
O2 C19 1.2832(16) . ?
O3 C26 1.2886(16) . ?
O4 C34 1.2817(16) . ?
N1 C1 1.335(2) . ?
N1 C5 1.3384(19) . ?
N2 C10 1.337(2) . ?
N2 C6 1.3390(19) . ?
C1 C2 1.382(2) . ?
C1 H1 0.92(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.94(2) . ?
C3 C4 1.380(3) . ?
C3 H3 0.96(3) . ?
C4 C5 1.375(2) . ?
C4 H4 0.98(3) . ?
C5 H5 1.02(2) . ?
C6 C7 1.380(2) . ?
C6 H6 0.99(2) . ?
C7 C8 1.374(3) . ?
C7 H7 0.95(3) . ?
C8 C9 1.381(3) . ?
C8 H8 0.97(3) . ?
C9 C10 1.383(2) . ?
C9 H9 0.94(3) . ?
C10 H10 0.99(2) . ?
C11 C18 1.3924(19) . ?
C11 C12 1.4801(19) . ?
C12 C17 1.396(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.96(2) . ?
C14 C15 1.385(3) . ?
C14 H14 0.96(2) . ?
C15 C16 1.381(3) . ?
C15 H15 0.97(2) . ?
C16 C17 1.387(2) . ?
C16 H16 0.90(2) . ?
C17 H17 0.97(2) . ?
C18 C19 1.397(2) . ?
C18 H18 0.92(2) . ?
C19 C20 1.4832(19) . ?
C20 C21 1.395(2) . ?
C20 C25 1.396(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.93(2) . ?
C22 C23 1.381(3) . ?
C22 H22 1.01(2) . ?
C23 C24 1.383(2) . ?
C23 H23 0.98(2) . ?
C24 C25 1.384(2) . ?
C24 H24 0.93(3) . ?
C25 H25 0.95(2) . ?
C26 C33 1.3939(18) . ?
C26 C27 1.4809(18) . ?
C27 C32 1.393(2) . ?
C27 C28 1.391(2) . ?
C28 C29 1.384(2) . ?
C28 H28 0.94(2) . ?
C29 C30 1.388(3) . ?
C29 H29 0.94(2) . ?
C30 C31 1.378(3) . ?
C30 H30 0.94(2) . ?
C31 C32 1.386(2) . ?
C31 H31 0.91(2) . ?
C32 H32 0.98(2) . ?
C33 C34 1.3986(18) . ?
C33 H33 0.90(2) . ?
C34 C35 1.4777(18) . ?
C35 C40 1.389(2) . ?
C35 C36 1.398(2) . ?
C36 C37 1.382(2) . ?
C36 H36 0.98(2) . ?
C37 C38 1.381(2) . ?
C37 H37 0.96(2) . ?
C38 C39 1.379(2) . ?
C38 H38 0.95(2) . ?
C39 C40 1.387(2) . ?
C39 H39 0.94(2) . ?
C40 H40 0.95(2) . ?
