#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011033.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_2011033
loop_
_publ_author_name
'Wang, Zhe-Ming'
'Luo Jun'
'Sun Bai-Wang'
'Yan Chun-Hua'
'Liao Chun-Sheng'
'Gao Song'
_publ_section_title
;
cis-Bis(dicyanamide)bis(1,10-phenanthroline)manganese(II) and
cis-bis(dicyanamide)bis(1,10-phenanthroline)zinc(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e242
_journal_page_last               e244
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn (C12 H8 N2)2 (C2 N3)2]'
_chemical_formula_moiety         'C28 H16 Mn N10'
_chemical_formula_sum            'C28 H16 Mn N10'
_chemical_formula_weight         547.45
_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                 104.5946(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7989(2)
_cell_length_b                   15.0160(5)
_cell_length_c                   17.7189(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2523.04(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.441
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2011033
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_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 .71103(3) .72359(2) .486394(19) .04122(13) Uani d . 1 . . Mn
N1 .86098(19) .72104(12) .40581(10) .0453(4) Uani d . 1 . . N
N2 .89337(17) .63379(11) .54242(10) .0413(4) Uani d . 1 . . N
N3 .84386(19) .84409(12) .54555(10) .0457(4) Uani d . 1 . . N
N4 .60111(18) .84832(13) .43119(10) .0485(5) Uani d . 1 . . N
N5 .5741(2) .63532(16) .40665(14) .0661(6) Uani d . 1 . . N
N6 .4986(3) .5176(2) .3135(2) .1203(13) Uani d . 1 . . N
N7 .2665(3) .45710(16) .25409(14) .0746(7) Uani d . 1 . . N
N8 .6149(2) .71223(15) .58252(13) .0628(6) Uani d . 1 . . N
N9 .5191(3) .7424(2) .69338(15) .0959(9) Uani d . 1 . . N
N10 .2761(3) .7491(2) .70152(17) .1014(10) Uani d . 1 . . N
C1 .8411(3) .76041(19) .33692(15) .0604(7) Uani d . 1 . . C
C2 .9435(4) .7617(2) .29475(19) .0776(9) Uani d . 1 . . C
C3 1.0706(4) .7235(2) .32593(19) .0744(9) Uani d . 1 . . C
C4 1.0970(3) .68086(16) .39926(16) .0571(6) Uani d . 1 . . C
C5 1.2279(3) .6394(2) .4376(2) .0763(9) Uani d . 1 . . C
C6 1.2447(3) .5984(2) .5055(2) .0766(9) Uani d . 1 . . C
C7 1.1333(2) .59253(17) .54401(15) .0556(6) Uani d . 1 . . C
C8 1.1427(3) .54747(19) .61476(18) .0689(8) Uani d . 1 . . C
C9 1.0304(3) .54472(18) .64639(17) .0649(7) Uani d . 1 . . C
C10 .9074(3) .58880(16) .60893(14) .0519(6) Uani d . 1 . . C
C11 1.0046(2) .63442(14) .50956(13) .0413(5) Uani d . 1 . . C
C12 .9862(2) .68053(14) .43641(13) .0427(5) Uani d . 1 . . C
C13 .9631(3) .84234(19) .60152(15) .0555(6) Uani d . 1 . . C
C14 1.0345(3) .91802(19) .63543(17) .0656(7) Uani d . 1 . . C
C15 .9802(3) .9990(2) .61036(18) .0692(8) Uani d . 1 . . C
C16 .8547(3) 1.00534(16) .55092(15) .0578(6) Uani d . 1 . . C
C17 .7914(4) 1.08754(19) .5204(2) .0740(8) Uani d . 1 . . C
C18 .6719(4) 1.0899(2) .4638(2) .0764(9) Uani d . 1 . . C
C19 .6023(3) 1.01021(18) .43127(15) .0593(7) Uani d . 1 . . C
C20 .4762(4) 1.0080(2) .37157(18) .0743(9) Uani d . 1 . . C
C21 .4180(3) .9297(3) .34394(18) .0737(9) Uani d . 1 . . C
C22 .4822(3) .8501(2) .37460(15) .0602(7) Uani d . 1 . . C
C23 .6610(3) .92722(16) .45911(13) .0483(5) Uani d . 1 . . C
C24 .7899(2) .92522(15) .51997(13) .0466(5) Uani d . 1 . . C
C25 .5298(2) .58158(19) .36229(16) .0597(7) Uani d . 1 . . C
C26 .3705(3) .48863(18) .28341(15) .0590(6) Uani d . 1 . . C
C27 .5627(2) .72443(17) .63229(15) .0560(6) Uani d . 1 . . C
C28 .3860(3) .74410(19) .69310(15) .0643(7) Uani d . 1 . . C
H1 .751(3) .7904(19) .3172(16) .076(9) Uiso d . 1 . . H
H2 .920(3) .792(2) .248(2) .098(11) Uiso d . 1 . . H
H3 1.136(3) .7199(19) .2984(17) .087(9) Uiso d . 1 . . H
H4 1.296(3) .642(2) .4112(17) .090(10) Uiso d . 1 . . H
H5 1.329(3) .573(2) .5300(17) .086(10) Uiso d . 1 . . H
H6 1.230(3) .519(2) .6394(17) .086(9) Uiso d . 1 . . H
H7 1.036(3) .5115(17) .6949(15) .060(7) Uiso d . 1 . . H
H8 .833(3) .5885(17) .6305(15) .064(8) Uiso d . 1 . . H
H9 1.003(3) .7840(17) .6165(15) .060(7) Uiso d . 1 . . H
H10 1.118(3) .9119(19) .6791(17) .085(9) Uiso d . 1 . . H
H11 1.023(3) 1.051(2) .6309(17) .084(9) Uiso d . 1 . . H
H12 .836(3) 1.142(2) .5406(18) .099(11) Uiso d . 1 . . H
H13 .634(3) 1.143(2) .4435(17) .087(10) Uiso d . 1 . . H
H14 .439(3) 1.065(2) .3524(17) .089(10) Uiso d . 1 . . H
H15 .335(3) .9231(19) .3047(17) .080(9) Uiso d . 1 . . H
H16 .440(2) .7933(17) .3586(14) .052(7) Uiso d . 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 .03361(17) .0468(2) .0450(2) .00354(15) .01329(13) -.00186(15)
N1 .0455(9) .0506(11) .0435(10) .0006(9) .0179(8) -.0001(9)
N2 .0403(9) .0399(9) .0464(10) .0016(8) .0157(8) -.0017(8)
N3 .0463(10) .0462(10) .0450(10) .0016(9) .0119(8) -.0027(8)
N4 .0441(10) .0598(12) .0424(11) .0101(9) .0125(8) .0020(9)
N5 .0442(11) .0751(15) .0780(16) -.0076(11) .0136(11) -.0209(13)
N6 .0547(15) .149(3) .150(3) -.0025(17) .0132(16) -.094(2)
N7 .0645(14) .0774(16) .0728(16) -.0117(13) .0004(12) .0044(13)
N8 .0545(11) .0797(15) .0632(14) .0098(11) .0316(11) .0073(11)
N9 .0704(15) .166(3) .0566(15) .0325(17) .0260(13) -.0017(16)
N10 .0836(18) .151(3) .087(2) .0352(18) .0542(16) .0207(18)
C1 .0712(17) .0678(17) .0462(15) .0025(14) .0219(13) .0074(12)
C2 .106(3) .082(2) .0574(19) -.0040(19) .0429(18) .0055(16)
C3 .089(2) .0702(18) .086(2) -.0151(17) .0638(19) -.0118(16)
C4 .0553(14) .0528(14) .0760(18) -.0091(12) .0406(13) -.0137(13)
C5 .0513(15) .079(2) .115(3) -.0031(15) .0505(18) -.0166(19)
C6 .0377(13) .084(2) .110(3) .0111(14) .0225(15) -.0106(19)
C7 .0395(12) .0542(14) .0706(17) .0066(11) .0089(11) -.0098(12)
C8 .0566(15) .0645(17) .075(2) .0187(14) -.0028(14) .0005(15)
C9 .0771(19) .0583(16) .0546(17) .0134(14) .0083(14) .0074(13)
C10 .0581(14) .0503(13) .0489(14) .0043(12) .0166(12) .0032(11)
C11 .0341(10) .0394(11) .0515(13) .0001(9) .0126(9) -.0093(9)
C12 .0386(10) .0429(12) .0516(13) -.0050(10) .0210(9) -.0105(10)
C13 .0508(13) .0574(15) .0547(15) .0013(12) .0066(11) -.0083(12)
C14 .0601(16) .0667(18) .0647(18) -.0089(14) .0058(14) -.0132(14)
C15 .0763(19) .0630(18) .0693(19) -.0206(16) .0204(15) -.0179(15)
C16 .0733(17) .0476(14) .0596(16) -.0025(13) .0299(14) -.0050(12)
C17 .107(3) .0470(15) .074(2) -.0002(17) .0341(19) .0000(15)
C18 .120(3) .0460(15) .074(2) .0210(17) .044(2) .0159(15)
C19 .0745(17) .0597(16) .0505(15) .0212(13) .0285(13) .0116(12)
C20 .089(2) .078(2) .0625(19) .0384(19) .0300(17) .0235(17)
C21 .0603(17) .104(3) .0540(17) .0289(18) .0090(14) .0167(17)
C22 .0509(14) .0784(19) .0500(15) .0122(14) .0102(12) .0039(14)
C23 .0586(13) .0506(13) .0426(13) .0112(11) .0253(11) .0027(10)
C24 .0531(12) .0462(12) .0456(13) .0037(11) .0222(10) -.0007(10)
C25 .0343(11) .0750(18) .0695(17) .0032(12) .0124(11) -.0169(15)
C26 .0544(14) .0617(16) .0575(16) .0017(13) .0077(13) -.0093(12)
C27 .0468(12) .0686(16) .0550(15) .0163(12) .0175(11) .0104(13)
C28 .0688(17) .0821(19) .0505(15) .0249(15) .0306(13) .0146(13)
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 N5 . 2.144(2) y
Mn1 N8 . 2.151(2) y
Mn1 N4 . 2.2569(19) y
Mn1 N2 . 2.2588(17) y
Mn1 N1 . 2.2927(17) y
Mn1 N3 . 2.3192(19) y
N1 C1 . 1.326(3) ?
N1 C12 . 1.355(3) ?
N2 C10 . 1.335(3) ?
N2 C11 . 1.359(2) ?
N3 C13 . 1.329(3) ?
N3 C24 . 1.360(3) ?
N4 C22 . 1.332(3) ?
N4 C23 . 1.359(3) ?
N5 C25 . 1.134(3) ?
N6 C25 . 1.277(4) ?
N6 C26 . 1.308(4) ?
N7 C26 . 1.125(3) ?
N8 C27 . 1.140(3) ?
N9 C27 . 1.288(3) ?
N9 C28 . 1.304(4) ?
N10 C28 . 1.126(3) ?
C1 C2 . 1.394(4) ?
C1 H1 . .97(3) ?
C2 C3 . 1.356(5) ?
C2 H2 . .92(3) ?
C3 C4 . 1.413(4) ?
C3 H3 . .90(3) ?
C4 C12 . 1.404(3) ?
C4 C5 . 1.434(4) ?
C5 C6 . 1.324(5) ?
C5 H4 . .90(3) ?
C6 C7 . 1.429(4) ?
C6 H5 . .92(3) ?
C7 C11 . 1.404(3) ?
C7 C8 . 1.407(4) ?
C8 C9 . 1.356(4) ?
C8 H6 . .96(3) ?
C9 C10 . 1.388(4) ?
C9 H7 . .98(3) ?
C10 H8 . .91(2) ?
C11 C12 . 1.440(3) ?
C13 C14 . 1.389(4) ?
C13 H9 . .97(3) ?
C14 C15 . 1.357(4) ?
C14 H10 . .98(3) ?
C15 C16 . 1.407(4) ?
C15 H11 . .92(3) ?
C16 C24 . 1.405(3) ?
C16 C17 . 1.425(4) ?
C17 C18 . 1.337(5) ?
C17 H12 . .95(3) ?
C18 C19 . 1.425(4) ?
C18 H13 . .91(3) ?
C19 C23 . 1.409(3) ?
C19 C20 . 1.410(4) ?
C20 C21 . 1.344(5) ?
C20 H14 . .95(3) ?
C21 C22 . 1.396(4) ?
C21 H15 . .93(3) ?
C22 H16 . .96(2) ?
C23 C24 . 1.439(3) ?