data_2013016
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m553
_journal_page_last  m555
_publ_section_title
;
Aqua(dipicolinato-\k^3^O^2^,N,O^6^)(1,10-phenanthroline-\k^2^N,N')manganese(II)
monohydrate
;
loop_
_publ_author_name
  'Ma, Chengbing'
  'Fan, Cheng'
  'Chen, Changneng'
  'Liu, Qiutian'
_chemical_formula_moiety  'C19 H13 Mn N3 O5 , H2 O'
_chemical_formula_sum  'C19 H15 Mn N3 O6'
_chemical_formula_iupac  '[Mn (C7 H3 N O4) (C12 H8 N2) (H2 O)] , H2 O'
_chemical_formula_weight  436.28
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  7.6006(6)
_cell_length_b  21.1600(16)
_cell_length_c  11.4733(9)
_cell_angle_alpha  90
_cell_angle_beta  98.9160(10)
_cell_angle_gamma  90
_cell_volume  1822.9(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.590
_diffrn_ambient_temperature  293(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
  Mn 0.34349(7) 0.62456(2) 0.23754(4) 0.03415(19) Uani d . 1 . . Mn
  O1 0.4295(3) 0.70244(12) 0.1272(2) 0.0477(7) Uani d . 1 . . O
  O2 0.3427(4) 0.79208(13) 0.0320(3) 0.0669(9) Uani d . 1 . . O
  O3 0.1305(3) 0.59408(11) 0.3438(2) 0.0381(6) Uani d . 1 . . O
  O4 -0.1305(3) 0.61805(11) 0.3984(2) 0.0457(6) Uani d . 1 . . O
  O5 0.5263(4) 0.65387(15) 0.3860(3) 0.0550(8) Uani d D 1 . . O
  H5B 0.491(6) 0.6747(18) 0.439(3) 0.072(15) Uiso d D 1 . . H
  H5C 0.641(6) 0.6452(19) 0.400(4) 0.070(15) Uiso d D 1 . . H
  O6 -0.1307(6) 0.54305(17) 0.6042(3) 0.0757(10) Uani d D 1 . . O
  H6B -0.078(7) 0.551(3) 0.546(4) 0.11(2) Uiso d D 1 . . H
  H6C -0.130(8) 0.5040(10) 0.593(6) 0.13(3) Uiso d D 1 . . H
  N1 0.4490(4) 0.52516(13) 0.2531(2) 0.0357(7) Uani d . 1 . . N
  N2 0.2399(4) 0.57577(13) 0.0635(2) 0.0347(7) Uani d . 1 . . N
  N3 0.1386(4) 0.69738(12) 0.2231(2) 0.0320(7) Uani d . 1 . . N
  C1 0.5473(5) 0.49974(18) 0.3479(3) 0.0421(9) Uani d . 1 . . C
  H1A 0.5858 0.5258 0.4120 0.051 Uiso calc R 1 . . H
  C2 0.5955(5) 0.43620(19) 0.3559(4) 0.0513(10) Uani d . 1 . . C
  H2A 0.6634 0.4202 0.4239 0.062 Uiso calc R 1 . . H
  C3 0.5405(5) 0.39785(19) 0.2613(4) 0.0496(10) Uani d . 1 . . C
  H3A 0.5709 0.3552 0.2649 0.060 Uiso calc R 1 . . H
  C4 0.4387(5) 0.42228(16) 0.1593(3) 0.0402(9) Uani d . 1 . . C
  C5 0.3824(5) 0.38556(17) 0.0544(4) 0.0490(10) Uani d . 1 . . C
  H5A 0.4130 0.3430 0.0534 0.059 Uiso calc R 1 . . H
  C6 0.2868(5) 0.41140(18) -0.0418(4) 0.0493(10) Uani d . 1 . . C
  H6A 0.2547 0.3867 -0.1087 0.059 Uiso calc R 1 . . H
  C7 0.2330(5) 0.47657(17) -0.0437(3) 0.0383(9) Uani d . 1 . . C
  C8 0.1303(5) 0.50542(19) -0.1404(3) 0.0460(10) Uani d . 1 . . C
  H8A 0.0928 0.4824 -0.2089 0.055 Uiso calc R 1 . . H
  C9 0.0852(5) 0.56739(19) -0.1341(3) 0.0457(9) Uani d . 1 . . C
  H9A 0.0168 0.5872 -0.1981 0.055 Uiso calc R 1 . . H
  C10 0.1425(5) 0.60083(18) -0.0308(3) 0.0432(9) Uani d . 1 . . C
  H10A 0.1107 0.6432 -0.0279 0.052 Uiso calc R 1 . . H
  C11 0.2868(4) 0.51414(16) 0.0581(3) 0.0329(8) Uani d . 1 . . C
  C12 0.3939(4) 0.48647(15) 0.1600(3) 0.0329(8) Uani d . 1 . . C
  C13 0.1563(5) 0.74804(15) 0.1556(3) 0.0363(8) Uani d . 1 . . C
  C14 0.0279(6) 0.79453(18) 0.1408(4) 0.0504(10) Uani d . 1 . . C
  H14A 0.0412 0.8298 0.0947 0.060 Uiso calc R 1 . . H
  C15 -0.1202(6) 0.78803(18) 0.1951(4) 0.0570(11) Uani d . 1 . . C
  H15A -0.2088 0.8188 0.1853 0.068 Uiso calc R 1 . . H
  C16 -0.1367(5) 0.73537(17) 0.2645(4) 0.0474(10) Uani d . 1 . . C
  H16A -0.2359 0.7304 0.3019 0.057 Uiso calc R 1 . . H
  C17 -0.0033(4) 0.69048(15) 0.2770(3) 0.0325(8) Uani d . 1 . . C
  C18 0.3244(5) 0.74770(17) 0.0998(3) 0.0426(9) Uani d . 1 . . C
  C19 -0.0011(4) 0.62951(15) 0.3462(3) 0.0323(8) Uani d . 1 . . C
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
  Mn 0.0340(3) 0.0339(3) 0.0352(3) 0.0010(2) 0.0075(2) -0.0025(2)
  O1 0.0485(17) 0.0445(16) 0.0553(17) -0.0059(13) 0.0248(14) -0.0043(13)
  O2 0.093(2) 0.0531(18) 0.064(2) -0.0129(16) 0.0391(18) 0.0167(15)
  O3 0.0385(14) 0.0334(13) 0.0440(15) 0.0051(11) 0.0108(11) 0.0068(11)
  O4 0.0369(14) 0.0512(15) 0.0529(16) 0.0007(12) 0.0193(12) 0.0124(13)
  O5 0.0358(17) 0.082(2) 0.0475(17) 0.0012(15) 0.0077(14) -0.0298(16)
  O6 0.119(3) 0.058(2) 0.049(2) -0.009(2) 0.009(2) 0.0040(18)
  N1 0.0345(17) 0.0389(17) 0.0346(17) 0.0021(13) 0.0083(13) -0.0005(13)
  N2 0.0366(16) 0.0347(16) 0.0333(17) -0.0016(13) 0.0074(13) -0.0007(13)
  N3 0.0388(17) 0.0298(15) 0.0281(15) -0.0011(12) 0.0070(13) 0.0019(12)
  C1 0.040(2) 0.050(2) 0.036(2) 0.0007(18) 0.0056(17) -0.0021(18)
  C2 0.049(2) 0.052(2) 0.054(3) 0.014(2) 0.010(2) 0.015(2)
  C3 0.050(2) 0.041(2) 0.062(3) 0.0103(18) 0.018(2) 0.012(2)
  C4 0.039(2) 0.035(2) 0.050(2) -0.0028(17) 0.0171(18) -0.0014(17)
  C5 0.051(2) 0.036(2) 0.063(3) 0.0014(18) 0.019(2) -0.007(2)
  C6 0.052(2) 0.047(2) 0.051(3) -0.008(2) 0.014(2) -0.020(2)
  C7 0.031(2) 0.045(2) 0.040(2) -0.0091(16) 0.0091(16) -0.0062(17)
  C8 0.043(2) 0.065(3) 0.031(2) -0.013(2) 0.0075(17) -0.0091(19)
  C9 0.044(2) 0.058(3) 0.033(2) -0.0065(19) -0.0012(17) 0.0053(18)
  C10 0.042(2) 0.046(2) 0.041(2) -0.0027(18) 0.0021(18) 0.0034(18)
  C11 0.0310(19) 0.038(2) 0.0322(19) -0.0040(15) 0.0125(15) -0.0039(16)
  C12 0.0300(19) 0.0343(19) 0.037(2) -0.0039(15) 0.0120(16) -0.0019(16)
  C13 0.048(2) 0.0303(18) 0.0312(19) -0.0038(16) 0.0084(16) -0.0006(15)
  C14 0.062(3) 0.038(2) 0.051(2) 0.0035(19) 0.011(2) 0.0136(19)
  C15 0.054(3) 0.039(2) 0.079(3) 0.0169(19) 0.014(2) 0.012(2)
  C16 0.043(2) 0.042(2) 0.060(3) 0.0090(18) 0.016(2) 0.0093(19)
  C17 0.0347(19) 0.0316(18) 0.0320(18) -0.0025(15) 0.0076(15) -0.0015(15)
  C18 0.059(3) 0.035(2) 0.037(2) -0.0107(19) 0.0171(18) -0.0062(18)
  C19 0.0312(19) 0.0326(18) 0.0324(18) -0.0046(16) 0.0030(15) 0.0007(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
  Mn N1 . 2.248(3) yes
  Mn N2 . 2.278(3) yes
  Mn N3 . 2.179(3) yes
  Mn O1 . 2.237(2) yes
  Mn O3 . 2.266(2) yes
  Mn O5 . 2.117(3) yes
  O1 C18 . 1.255(4) ?
  O2 C18 . 1.241(4) ?
  O3 C19 . 1.254(4) ?
  O4 C19 . 1.252(4) ?
  O5 O2 4_576 2.605(4) ?
  O5 O4 1_655 2.699(4) ?
  O5 H5B . 0.83(4) ?
  O5 H5C . 0.88(4) ?
  O6 O3 3_566 2.962(4) ?
  O6 H6B . 0.85(5) ?
  O6 H6C . 0.84(2) ?
  N1 C1 . 1.334(4) ?
  N1 C12 . 1.359(4) ?
  N2 C10 . 1.323(4) ?
  N2 C11 . 1.356(4) ?
  N3 C17 . 1.332(4) ?
  N3 C13 . 1.341(4) ?
  C1 C2 . 1.393(5) ?
  C1 H1A . 0.9300 ?
  C2 C3 . 1.367(6) ?
  C2 H2A . 0.9300 ?
  C3 C4 . 1.398(5) ?
  C3 H3A . 0.9300 ?
  C4 C12 . 1.401(4) ?
  C4 C5 . 1.441(5) ?
  C5 C6 . 1.340(5) ?
  C5 H5A . 0.9300 ?
  C6 C7 . 1.438(5) ?
  C6 H6A . 0.9300 ?
  C7 C8 . 1.395(5) ?
  C7 C11 . 1.420(5) ?
  C8 C9 . 1.360(5) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.391(5) ?
  C9 H9A . 0.9300 ?
  C10 H10A . 0.9300 ?
  C11 C12 . 1.441(5) ?
  C13 C14 . 1.378(5) ?
  C13 C18 . 1.515(5) ?
  C14 C15 . 1.375(5) ?
  C14 H14A . 0.9300 ?
  C15 C16 . 1.386(5) ?
  C15 H15A . 0.9300 ?
  C16 C17 . 1.380(5) ?
  C16 H16A . 0.9300 ?
  C17 C19 . 1.513(5) ?