#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/47/2014718.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_2014718
loop_
_publ_author_name
'Zhang, Quan-Zheng'
'Lu, Can-Zhong'
_publ_section_title
;
Di-\m-acetato-bis[bis(4-aminobenzoato)(2,2'-bipyridyl)manganese(II)]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m78
_journal_page_last               m80
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mn2 (C7 H6 N O2)2 (C2 H3 O2)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C38 H34 Mn2 N6 O8'
_chemical_formula_sum            'C38 H34 Mn2 N6 O8'
_chemical_formula_weight         812.59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8346(7)
_cell_length_b                   8.0289(3)
_cell_length_c                   21.3189(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3566.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.513
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.441724(18) 0.37865(5) 0.07105(2) 0.02938(10) Uani d . 1 . . Mn
Mn2 0.300631(18) 0.11253(5) 0.15812(2) 0.02957(10) Uani d . 1 . . Mn
N1 0.50561(11) 0.4663(3) 0.15237(14) 0.0332(5) Uani d . 1 . . N
N2 0.53860(12) 0.4458(3) 0.03283(13) 0.0348(5) Uani d . 1 . . N
N3 0.17865(14) 0.5497(4) -0.21161(15) 0.0479(7) Uani d . 1 . . N
H3A 0.1608 0.6454 -0.2165 0.057 Uiso calc R 1 . . H
H3B 0.1651 0.4652 -0.2325 0.057 Uiso calc R 1 . . H
N4 0.57318(14) 0.0422(4) 0.44227(15) 0.0474(7) Uani d . 1 . . N
H4A 0.5838 0.1339 0.4603 0.057 Uiso calc R 1 . . H
H4B 0.5945 -0.0474 0.4498 0.057 Uiso calc R 1 . . H
N5 0.20844(12) 0.0075(3) 0.19664(13) 0.0331(5) Uani d . 1 . . N
N6 0.23470(11) 0.0440(3) 0.07567(13) 0.0339(5) Uani d . 1 . . N
O1 0.36361(12) 0.4306(4) 0.12909(15) 0.0641(8) Uani d . 1 . . O
O2 0.26433(10) 0.3608(3) 0.14697(14) 0.0491(6) Uani d . 1 . . O
O3 0.47251(10) 0.1318(3) 0.08998(13) 0.0435(6) Uani d . 1 . . O
O4 0.37405(10) 0.0337(3) 0.09992(13) 0.0474(6) Uani d . 1 . . O
O5 0.39973(11) 0.5880(3) -0.00207(13) 0.0464(6) Uani d . 1 . . O
O6 0.39416(10) 0.3173(3) -0.01756(12) 0.0425(5) Uani d . 1 . . O
O7 0.34967(10) 0.1759(3) 0.24387(11) 0.0425(5) Uani d . 1 . . O
O8 0.35159(12) -0.0980(3) 0.24023(14) 0.0519(6) Uani d . 1 . . O
C1 0.28627(19) 0.6418(4) 0.1201(2) 0.0570(11) Uani d . 1 . . C
H1A 0.3233 0.7071 0.1096 0.085 Uiso calc R 1 . . H
H1B 0.2664 0.6869 0.1570 0.085 Uiso calc R 1 . . H
H1C 0.2563 0.6444 0.0859 0.085 Uiso calc R 1 . . H
C2 0.30614(13) 0.4660(4) 0.13237(16) 0.0325(6) Uani d . 1 . . C
C3 0.46103(19) -0.1535(4) 0.1141(2) 0.0584(11) Uani d . 1 . . C
H3C 0.5071 -0.1485 0.1138 0.088 Uiso calc R 1 . . H
H3D 0.4467 -0.2294 0.0822 0.088 Uiso calc R 1 . . H
H3E 0.4465 -0.1913 0.1543 0.088 Uiso calc R 1 . . H
C4 0.43427(14) 0.0164(4) 0.10126(16) 0.0322(6) Uani d . 1 . . C
C5 0.37720(13) 0.4654(4) -0.03159(15) 0.0337(6) Uani d . 1 . . C
C6 0.32768(13) 0.4897(3) -0.08101(14) 0.0290(6) Uani d . 1 . . C
C7 0.30458(14) 0.3556(4) -0.11594(16) 0.0355(7) Uani d . 1 . . C
H7A 0.3220 0.2502 -0.1097 0.043 Uiso calc R 1 . . H
C8 0.25663(16) 0.3767(4) -0.15939(16) 0.0388(7) Uani d . 1 . . C
H8A 0.2422 0.2851 -0.1821 0.047 Uiso calc R 1 . . H
C9 0.22902(14) 0.5320(4) -0.17022(15) 0.0352(6) Uani d . 1 . . C
C10 0.25242(17) 0.6657(4) -0.13549(17) 0.0440(8) Uani d . 1 . . C
H10A 0.2351 0.7711 -0.1419 0.053 Uiso calc R 1 . . H
C11 0.30038(15) 0.6453(4) -0.09208(19) 0.0420(8) Uani d . 1 . . C
H11A 0.3149 0.7371 -0.0696 0.050 Uiso calc R 1 . . H
C12 0.48738(16) 0.4642(4) 0.21246(17) 0.0417(7) Uani d . 1 . . C
H12A 0.4457 0.4308 0.2219 0.050 Uiso calc R 1 . . H
C13 0.52729(18) 0.5089(5) 0.26095(19) 0.0512(9) Uani d . 1 . . C
H13A 0.5130 0.5055 0.3023 0.061 Uiso calc R 1 . . H
C14 0.5893(2) 0.5594(6) 0.2469(2) 0.0622(11) Uani d . 1 . . C
H14A 0.6172 0.5919 0.2786 0.075 Uiso calc R 1 . . H
C15 0.60875(17) 0.5608(5) 0.1857(2) 0.0498(8) Uani d . 1 . . C
H15A 0.6502 0.5941 0.1754 0.060 Uiso calc R 1 . . H
C16 0.56636(14) 0.5121(4) 0.13905(16) 0.0327(7) Uani d . 1 . . C
C17 0.58388(12) 0.5050(3) 0.07151(18) 0.0304(6) Uani d . 1 . . C
C18 0.64387(14) 0.5527(4) 0.04914(18) 0.0438(8) Uani d . 1 . . C
H18A 0.6743 0.5977 0.0762 0.053 Uiso calc R 1 . . H
C19 0.65761(16) 0.5321(5) -0.01388(19) 0.0501(9) Uani d . 1 . . C
H19A 0.6976 0.5622 -0.0295 0.060 Uiso calc R 1 . . H
C20 0.61187(17) 0.4671(5) -0.05312(18) 0.0474(8) Uani d . 1 . . C
H20A 0.6204 0.4502 -0.0955 0.057 Uiso calc R 1 . . H
C21 0.55273(15) 0.4276(4) -0.02783(17) 0.0424(7) Uani d . 1 . . C
H21A 0.5212 0.3862 -0.0544 0.051 Uiso calc R 1 . . H
C22 0.37103(13) 0.0364(4) 0.26274(16) 0.0351(6) Uani d . 1 . . C
C23 0.42170(14) 0.0371(4) 0.31252(15) 0.0330(6) Uani d . 1 . . C
C24 0.43810(14) 0.1818(4) 0.34470(16) 0.0368(7) Uani d . 1 . . C
H24A 0.4157 0.2796 0.3366 0.044 Uiso calc R 1 . . H
C25 0.48702(15) 0.1827(4) 0.38843(15) 0.0396(7) Uani d . 1 . . C
H25A 0.4967 0.2808 0.4096 0.048 Uiso calc R 1 . . H
C26 0.52225(14) 0.0388(4) 0.40140(15) 0.0349(6) Uani d . 1 . . C
C27 0.50637(15) -0.1062(4) 0.36861(17) 0.0396(7) Uani d . 1 . . C
H27A 0.5297 -0.2032 0.3757 0.048 Uiso calc R 1 . . H
C28 0.45646(16) -0.1073(4) 0.32580(17) 0.0377(7) Uani d . 1 . . C
H28A 0.4459 -0.2061 0.3055 0.045 Uiso calc R 1 . . H
C29 0.19764(15) -0.0110(4) 0.25801(17) 0.0427(8) Uani d . 1 . . C
H29A 0.2312 0.0099 0.2856 0.051 Uiso calc R 1 . . H
C30 0.13974(18) -0.0592(5) 0.28246(19) 0.0504(9) Uani d . 1 . . C
H30A 0.1343 -0.0693 0.3256 0.060 Uiso calc R 1 . . H
C31 0.09020(16) -0.0920(5) 0.2424(2) 0.0505(8) Uani d . 1 . . C
H31A 0.0502 -0.1230 0.2580 0.061 Uiso calc R 1 . . H
C32 0.10006(15) -0.0786(4) 0.17816(17) 0.0414(7) Uani d . 1 . . C
H32A 0.0672 -0.1034 0.1501 0.050 Uiso calc R 1 . . H
C33 0.16010(12) -0.0271(3) 0.15636(18) 0.0313(6) Uani d . 1 . . C
C34 0.17493(14) -0.0076(3) 0.08928(16) 0.0327(7) Uani d . 1 . . C
C35 0.13030(16) -0.0389(5) 0.04195(18) 0.0441(8) Uani d . 1 . . C
H35A 0.0890 -0.0737 0.0520 0.053 Uiso calc R 1 . . H
C36 0.14785(18) -0.0178(5) -0.01975(19) 0.0512(9) Uani d . 1 . . C
H36A 0.1188 -0.0393 -0.0519 0.061 Uiso calc R 1 . . H
C37 0.20893(19) 0.0354(5) -0.03303(18) 0.0492(8) Uani d . 1 . . C
H37A 0.2218 0.0507 -0.0744 0.059 Uiso calc R 1 . . H
C38 0.25104(17) 0.0661(4) 0.01542(18) 0.0441(7) Uani d . 1 . . C
H38A 0.2922 0.1035 0.0060 0.053 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.02035(18) 0.0344(2) 0.0334(2) -0.00014(14) -0.00134(17) 0.00223(19)
Mn2 0.02219(19) 0.0337(2) 0.0328(2) -0.00080(15) -0.00199(17) 0.00045(19)
N1 0.0270(11) 0.0361(11) 0.0365(15) 0.0002(9) 0.0000(11) -0.0031(11)
N2 0.0271(12) 0.0420(13) 0.0351(16) -0.0030(10) 0.0015(10) 0.0006(11)
N3 0.0457(16) 0.0572(16) 0.0408(18) 0.0069(14) -0.0155(14) -0.0023(14)
N4 0.0420(15) 0.0550(16) 0.0451(19) -0.0020(13) -0.0156(14) 0.0024(14)
N5 0.0272(12) 0.0415(12) 0.0306(14) -0.0045(10) -0.0013(10) 0.0017(10)
N6 0.0265(11) 0.0434(12) 0.0318(14) -0.0005(9) -0.0021(11) -0.0009(11)
O1 0.0316(12) 0.0405(11) 0.0552(18) 0.0258(13) 0.0090(11) 0.0185(16)
O2 0.0328(11) 0.0384(11) 0.076(2) -0.0032(8) -0.0144(11) 0.0152(11)
O3 0.0300(10) 0.0361(11) 0.0646(18) -0.0015(8) -0.0086(10) 0.0054(10)
O4 0.0258(10) 0.0709(16) 0.0455(15) 0.0049(10) 0.0028(10) -0.0050(12)
O5 0.0412(12) 0.0493(12) 0.0486(15) -0.0031(10) -0.0134(11) -0.0051(11)
O6 0.0374(11) 0.0445(11) 0.0457(14) 0.0054(9) -0.0104(10) 0.0037(10)
O7 0.0415(12) 0.0510(12) 0.0351(12) 0.0069(10) -0.0111(10) 0.0010(10)
O8 0.0432(13) 0.0574(14) 0.0550(17) -0.0075(10) -0.0126(12) -0.0104(12)
C1 0.056(2) 0.0335(16) 0.082(3) 0.0041(15) -0.004(2) 0.0041(17)
C2 0.0299(14) 0.0380(14) 0.0296(16) 0.0061(11) -0.0015(11) -0.0014(12)
C3 0.051(2) 0.0346(16) 0.089(3) 0.0033(15) -0.013(2) 0.0058(18)
C4 0.0275(13) 0.0348(14) 0.0342(17) 0.0006(11) -0.0024(12) -0.0052(12)
C5 0.0249(13) 0.0449(15) 0.0313(16) -0.0013(12) 0.0002(12) 0.0018(13)
C6 0.0241(13) 0.0371(13) 0.0259(16) -0.0007(10) 0.0015(11) 0.0030(11)
C7 0.0329(15) 0.0372(14) 0.0364(18) 0.0042(11) 0.0007(12) 0.0005(12)
C8 0.0380(16) 0.0415(15) 0.0370(17) 0.0005(12) -0.0045(13) -0.0096(12)
C9 0.0284(13) 0.0521(17) 0.0252(16) 0.0012(12) 0.0015(11) 0.0043(13)
C10 0.0469(18) 0.0332(14) 0.052(2) 0.0032(13) -0.0109(15) 0.0084(14)
C11 0.0425(17) 0.0325(13) 0.051(2) -0.0038(12) -0.0137(14) -0.0005(14)
C12 0.0389(17) 0.0495(17) 0.0369(18) 0.0010(14) 0.0053(14) -0.0012(14)
C13 0.061(2) 0.059(2) 0.034(2) -0.0002(17) 0.0008(17) -0.0101(16)
C14 0.056(2) 0.084(3) 0.047(2) -0.019(2) -0.0123(19) -0.013(2)
C15 0.0365(17) 0.065(2) 0.048(2) -0.0128(16) -0.0056(15) -0.0096(18)
C16 0.0285(13) 0.0331(13) 0.0363(19) -0.0013(11) -0.0012(12) -0.0021(11)
C17 0.0234(11) 0.0298(11) 0.0381(17) -0.0010(9) 0.0000(13) -0.0001(12)
C18 0.0258(14) 0.0532(19) 0.052(2) -0.0096(13) 0.0032(13) -0.0014(15)
C19 0.0340(17) 0.064(2) 0.052(2) -0.0066(15) 0.0154(15) 0.0006(17)
C20 0.0425(18) 0.063(2) 0.036(2) 0.0023(16) 0.0098(14) 0.0068(16)
C21 0.0333(16) 0.0560(18) 0.0377(19) -0.0021(13) -0.0001(13) 0.0001(15)
C22 0.0230(13) 0.0501(16) 0.0321(17) 0.0001(12) 0.0027(12) 0.0010(13)
C23 0.0270(14) 0.0395(14) 0.0325(17) 0.0013(11) -0.0012(12) 0.0038(12)
C24 0.0386(16) 0.0372(15) 0.0347(17) 0.0045(12) -0.0044(12) 0.0001(13)
C25 0.0429(17) 0.0386(15) 0.0375(18) -0.0012(13) -0.0086(13) -0.0042(13)
C26 0.0311(14) 0.0465(16) 0.0270(16) -0.0028(12) 0.0016(12) 0.0054(12)
C27 0.0339(15) 0.0385(15) 0.0466(19) 0.0033(12) -0.0046(14) 0.0077(13)
C28 0.0373(15) 0.0342(15) 0.0418(19) -0.0018(11) -0.0025(14) -0.0006(12)
C29 0.0387(17) 0.0563(19) 0.0332(18) -0.0081(14) -0.0032(13) 0.0034(14)
C30 0.047(2) 0.067(2) 0.037(2) -0.0045(17) 0.0097(15) 0.0060(17)
C31 0.0304(16) 0.063(2) 0.058(2) -0.0088(14) 0.0102(16) 0.0027(18)
C32 0.0282(14) 0.0486(16) 0.047(2) -0.0038(12) -0.0010(13) 0.0000(14)
C33 0.0246(12) 0.0303(12) 0.0391(17) -0.0011(10) -0.0030(13) -0.0011(13)
C34 0.0264(13) 0.0318(13) 0.0398(19) 0.0012(10) -0.0030(12) 0.0004(11)
C35 0.0310(16) 0.056(2) 0.045(2) -0.0071(14) -0.0071(14) 0.0033(15)
C36 0.053(2) 0.064(2) 0.037(2) -0.0072(17) -0.0170(16) -0.0034(16)
C37 0.059(2) 0.060(2) 0.0292(19) -0.0049(17) -0.0030(16) 0.0002(15)
C38 0.0367(16) 0.0560(18) 0.0397(19) -0.0014(14) 0.0034(14) -0.0002(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 2.087(3) yes
Mn1 O3 . 2.122(2) yes
Mn1 O6 . 2.189(2) yes
Mn1 N2 . 2.242(3) yes
Mn1 N1 . 2.296(3) yes
Mn1 O5 . 2.454(3) yes
Mn2 O4 . 2.069(2) yes
Mn2 O2 . 2.146(2) yes
Mn2 O7 . 2.155(2) yes
Mn2 N5 . 2.253(3) yes
Mn2 N6 . 2.298(3) yes
N1 C12 . 1.336(4) ?
N1 C16 . 1.348(4) ?
N2 C17 . 1.340(4) ?
N2 C21 . 1.334(4) ?
N3 C9 . 1.379(4) ?
N3 O8 4_564 3.074(4) ?
N3 H3A . 0.8600 ?
N3 H3B . 0.8600 ?
N4 C26 . 1.373(4) ?
N4 O6 2_655 3.087(4) ?
N4 H4A . 0.8600 ?
N4 H4B . 0.8600 ?
N5 C29 . 1.336(5) ?
N5 C33 . 1.352(4) ?
N6 C38 . 1.341(4) ?
N6 C34 . 1.344(4) ?
O1 C2 . 1.232(4) ?
O2 C2 . 1.252(4) ?
O3 C4 . 1.245(4) ?
O4 C4 . 1.263(4) ?
O5 C5 . 1.259(4) ?
O6 C5 . 1.276(4) ?
O7 C22 . 1.271(4) ?
O8 C22 . 1.248(4) ?
C1 C2 . 1.494(4) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C3 C4 . 1.498(4) ?
C3 H3C . 0.9600 ?
C3 H3D . 0.9600 ?
C3 H3E . 0.9600 ?
C5 C6 . 1.487(4) ?
C6 C7 . 1.395(4) ?
C6 C11 . 1.393(4) ?
C7 C8 . 1.373(5) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.393(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.392(5) ?
C10 C11 . 1.372(5) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C12 C13 . 1.375(5) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.387(6) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.365(6) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.386(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.486(5) ?
C17 C18 . 1.391(4) ?
C18 C19 . 1.384(5) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.371(5) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.382(5) ?
C20 H20A . 0.9300 ?
C21 H21A . 0.9300 ?
C22 C23 . 1.497(4) ?
C23 C24 . 1.391(4) ?
C23 C28 . 1.396(4) ?
C24 C25 . 1.381(4) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.397(4) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.397(5) ?
C27 C28 . 1.384(5) ?
C27 H27A . 0.9300 ?
C28 H28A . 0.9300 ?
C29 C30 . 1.370(5) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.365(6) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.389(5) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.397(4) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.471(5) ?
C34 C35 . 1.395(5) ?
C35 C36 . 1.376(5) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.372(5) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.378(5) ?
C37 H37A . 0.9300 ?
C38 H38A . 0.9300 ?