##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2006-06-27
_journal_date_accepted     2006-06-27
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      8
_journal_page_first     m1728
_journal_page_last     m1730
_journal_paper_category     EM
_journal_coeditor_code     HB2098
_publ_contact_author_name     'Guang-Bo Che^*^'
_publ_contact_author_address
;
Department of Chemistry, Jilin Normal University,
Siping 136000, People's Republic of China
;
_publ_contact_author_email     guangbochejl@yahoo.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
A new dinuclear MnII compound with intermolecular π--π interactions
;
loop_
    _publ_author_name
    _publ_author_address
    'Guang-Bo Che'
;
Department of Chemistry, Jilin Normal University,
Siping 136000, People's Republic of China
;
    'Chun-Bo Liu'
;
Department of Chemistry, Jilin Normal University,
Siping 136000, People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
bis(μ-pyridine-2,5-dicarboxylato)bis[aqua(pyrazino[2,3-
f][1,10]phenanthroline)manganese(II)] dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C42 H26 Mn2 N10 O10, 2H2 O'
_chemical_formula_sum     'C42 H30 Mn2 N10 O12'
_chemical_formula_iupac     '[Mn2 (C7 H3 N O4)2 (C14 H8 N4)2 (H2 O)2], 2H2 O'
_chemical_formula_weight     976.64
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.3813(15)
_cell_length_b     10.044(2)
_cell_length_c     14.052(3)
_cell_angle_alpha     95.71(3)
_cell_angle_beta     94.42(3)
_cell_angle_gamma     109.47(3)
_cell_volume     970.6(4)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     6037
_cell_measurement_theta_min     3.01
_cell_measurement_theta_max     27.48
_cell_measurement_temperature     292(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'pale yellow'
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.27
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     1.671
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     498
_exptl_absorpt_coefficient_mu     0.734
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.784
_exptl_absorpt_correction_T_max     0.852
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.0
_diffrn_reflns_number     9612
_diffrn_reflns_av_R_equivalents     0.0809
_diffrn_reflns_av_sigmaI/netI     0.1133
_diffrn_reflns_theta_min     3.13
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     4413
_reflns_number_gt     2620
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1282
_refine_ls_R_factor_gt     0.0642
_refine_ls_wR_factor_gt     0.1165
_refine_ls_wR_factor_ref     0.1377
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_restrained_S_all     1.044
_refine_ls_number_reflns     4413
_refine_ls_number_parameters     310
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
           'calc w=1/[σ²(Fo²)+(0.05P)²+0.1792P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.385
_refine_diff_density_min     -0.543
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mn' 'Mn' 0.3368 0.7283
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO'
_computing_data_reduction     'PROCESS-AUTO'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material     SHELXL97
loop_
    _atom_site_type_symbol
    _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
    C C1 0.1484(6) -0.0429(5) 0.2213(3) 0.0357(10) Uani d . 1 . .
    H H1 0.1262 -0.0493 0.1546 0.043 Uiso calc R 1 . .
    C C2 0.0527(6) -0.1609(5) 0.2647(3) 0.0382(10) Uani d . 1 . .
    H H2 -0.0294 -0.2445 0.2279 0.046 Uiso calc R 1 . .
    C C3 0.0820(6) -0.1516(4) 0.3632(3) 0.0350(10) Uani d . 1 . .
    H H3 0.0189 -0.2285 0.3944 0.042 Uiso calc R 1 . .
    C C4 0.3004(5) 0.0859(4) 0.3667(3) 0.0244(8) Uani d . 1 . .
    C C5 0.4400(5) 0.2191(4) 0.4179(3) 0.0266(9) Uani d . 1 . .
    C C6 0.6651(6) 0.4382(5) 0.4113(3) 0.0403(11) Uani d . 1 . .
    H H6 0.7265 0.5096 0.3754 0.048 Uiso calc R 1 . .
    C C7 0.7229(7) 0.4593(5) 0.5103(3) 0.0460(12) Uani d . 1 . .
    H H7 0.8224 0.5412 0.5392 0.055 Uiso calc R 1 . .
    C C8 0.6294(6) 0.3565(5) 0.5633(3) 0.0418(11) Uani d . 1 . .
    H H8 0.6621 0.3692 0.6296 0.050 Uiso calc R 1 . .
    C C9 0.4844(6) 0.2322(5) 0.5183(3) 0.0314(9) Uani d . 1 . .
    C C10 0.2077(6) -0.0252(4) 0.4158(3) 0.0292(9) Uani d . 1 . .
    C C11 0.3794(6) 0.1181(5) 0.5697(3) 0.0313(10) Uani d . 1 . .
    C C12 0.2447(6) -0.0071(5) 0.5209(3) 0.0294(9) Uani d . 1 . .
    C C13 0.1805(7) -0.0952(6) 0.6617(3) 0.0442(12) Uani d . 1 . .
    H H13 0.1129 -0.1659 0.6966 0.053 Uiso calc R 1 . .
    C C14 0.3181(7) 0.0289(6) 0.7110(3) 0.0474(13) Uani d . 1 . .
    H H14 0.3408 0.0368 0.7777 0.057 Uiso calc R 1 . .
    C C15 0.2413(5) 0.2467(4) -0.0069(3) 0.0276(9) Uani d . 1 . .
    C C16 0.4009(5) 0.3177(4) -0.0647(3) 0.0260(9) Uani d . 1 . .
    C C17 0.5662(6) 0.2821(5) -0.0628(3) 0.0345(10) Uani d . 1 . .
    H H17 0.5770 0.2100 -0.0285 0.041 Uiso calc R 1 . .
    C C18 0.7151(6) 0.3538(4) -0.1121(3) 0.0326(10) Uani d . 1 . .
    H H18 0.8260 0.3294 -0.1127 0.039 Uiso calc R 1 . .
    C C19 0.6967(5) 0.4624(4) -0.1604(3) 0.0271(9) Uani d . 1 . .
    N N5 0.5366(4) 0.4991(3) -0.1625(2) 0.0254(7) Uani d . 1 . .
    C C21 0.8572(5) 0.5515(4) -0.2122(3) 0.0301(9) Uani d . 1 . .
    N N1 0.5278(4) 0.3225(4) 0.3657(2) 0.0306(8) Uani d . 1 . .
    N N2 0.2688(4) 0.0777(4) 0.2691(2) 0.0275(7) Uani d . 1 . .
    N N3 0.1432(5) -0.1153(4) 0.5671(3) 0.0388(9) Uani d . 1 . .
    N N4 0.4178(5) 0.1358(4) 0.6673(2) 0.0432(10) Uani d . 1 . .
    C C20 0.3913(5) 0.4251(4) -0.1163(3) 0.0252(8) Uani d . 1 . .
    H H20 0.2785 0.4473 -0.1194 0.030 Uiso calc R 1 . .
    O O1 0.2819(4) 0.1790(3) 0.05948(19) 0.0338(7) Uani d . 1 . .
    O O2 0.0819(4) 0.2597(3) -0.0247(2) 0.0410(7) Uani d . 1 . .
    O O1W 0.6746(4) 0.2682(4) 0.1776(2) 0.0414(8) Uani d D 1 . .
    O O3 0.9978(4) 0.5098(3) -0.2213(2) 0.0446(8) Uani d . 1 . .
    O O2W 0.7844(5) 0.0845(4) 0.0618(3) 0.0584(10) Uani d D 1 . .
    O O4 0.8387(4) 0.6606(3) -0.2406(2) 0.0376(7) Uani d . 1 . .
    Mn Mn1 0.40163(8) 0.27795(7) 0.20439(4) 0.02762(19) Uani d . 1 . .
    H HW12 0.779(4) 0.338(3) 0.194(3) 0.041 Uiso d D 1 . .
    H HW22 0.884(4) 0.139(3) 0.042(3) 0.041 Uiso d D 1 . .
    H HW11 0.688(5) 0.204(3) 0.140(3) 0.041 Uiso d D 1 . .
    H HW21 0.744(5) 0.003(2) 0.028(3) 0.041 Uiso d D 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    C1 N2 . 1.317(5) ?
    C1 C2 . 1.389(6) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.373(6) ?
    C2 H2 . 0.9300 ?
    C3 C10 . 1.393(6) ?
    C3 H3 . 0.9300 ?
    C4 N2 . 1.364(5) ?
    C4 C10 . 1.380(5) ?
    C4 C5 . 1.464(5) ?
    C5 N1 . 1.346(5) ?
    C5 C9 . 1.407(5) ?
    C6 N1 . 1.325(5) ?
    C6 C7 . 1.396(6) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.362(6) ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.397(6) ?
    C8 H8 . 0.9300 ?
    C9 C11 . 1.447(6) ?
    C10 C12 . 1.463(5) ?
    C11 N4 . 1.361(5) ?
    C11 C12 . 1.389(6) ?
    C12 N3 . 1.356(5) ?
    C13 N3 . 1.317(5) ?
    C13 C14 . 1.393(7) ?
    C13 H13 . 0.9300 ?
    C14 N4 . 1.321(6) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.503(5) ?
    C16 C20 . 1.377(5) ?
    C16 C17 . 1.381(5) ?
    C17 C18 . 1.376(5) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.379(5) ?
    C18 H18 . 0.9300 ?
    C19 N5 . 1.350(4) ?
    C19 C21 . 1.513(5) ?
    N5 C20 . 1.340(5) ?
    N5 Mn1 2_665 2.278(3) n
    C20 H20 . 0.9300 ?
    O1W HW12 . 0.849(18) ?
    O1W HW11 . 0.83(4) ?
    O2W HW22 . 0.846(18) ?
    O2W HW21 . 0.851(18) ?
    O4 Mn1 2_665 2.143(3) n
    Mn1 O1W . 2.110(3) y
    Mn1 O1 . 2.156(3) y
    Mn1 O4 2_665 2.143(3) y
    Mn1 N2 . 2.241(3) y
    Mn1 N5 2_665 2.278(3) y
    Mn1 N1 . 2.324(3) y
    C15 O2 . 1.236(4) y
    C15 O1 . 1.280(4) y
    C21 O4 . 1.248(5) y
    C21 O3 . 1.252(4) y
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N2 C1 C2 . . 123.7(4) ?
    N2 C1 H1 . . 118.1 ?
    C2 C1 H1 . . 118.1 ?
    C3 C2 C1 . . 118.5(4) ?
    C3 C2 H2 . . 120.7 ?
    C1 C2 H2 . . 120.7 ?
    C2 C3 C10 . . 119.1(4) ?
    C2 C3 H3 . . 120.5 ?
    C10 C3 H3 . . 120.5 ?
    N2 C4 C10 . . 122.3(4) ?
    N2 C4 C5 . . 116.6(3) ?
    C10 C4 C5 . . 121.1(3) ?
    N1 C5 C9 . . 122.4(4) ?
    N1 C5 C4 . . 118.2(3) ?
    C9 C5 C4 . . 119.3(4) ?
    N1 C6 C7 . . 123.8(4) ?
    N1 C6 H6 . . 118.1 ?
    C7 C6 H6 . . 118.1 ?
    C8 C7 C6 . . 118.1(4) ?
    C8 C7 H7 . . 121.0 ?
    C6 C7 H7 . . 121.0 ?
    C7 C8 C9 . . 120.2(4) ?
    C7 C8 H8 . . 119.9 ?
    C9 C8 H8 . . 119.9 ?
    C8 C9 C5 . . 117.5(4) ?
    C8 C9 C11 . . 123.4(4) ?
    C5 C9 C11 . . 119.1(4) ?
    C4 C10 C3 . . 118.7(4) ?
    C4 C10 C12 . . 119.2(4) ?
    C3 C10 C12 . . 122.1(4) ?
    N4 C11 C12 . . 120.7(4) ?
    N4 C11 C9 . . 118.2(4) ?
    C12 C11 C9 . . 121.1(4) ?
    N3 C12 C11 . . 122.4(4) ?
    N3 C12 C10 . . 117.7(4) ?
    C11 C12 C10 . . 119.9(4) ?
    N3 C13 C14 . . 122.0(4) ?
    N3 C13 H13 . . 119.0 ?
    C14 C13 H13 . . 119.0 ?
    N4 C14 C13 . . 123.0(4) ?
    N4 C14 H14 . . 118.5 ?
    C13 C14 H14 . . 118.5 ?
    O2 C15 O1 . . 124.4(3) ?
    O2 C15 C16 . . 118.4(3) ?
    O1 C15 C16 . . 117.2(3) ?
    C20 C16 C17 . . 118.2(3) ?
    C20 C16 C15 . . 121.1(3) ?
    C17 C16 C15 . . 120.6(3) ?
    C18 C17 C16 . . 119.7(4) ?
    C18 C17 H17 . . 120.2 ?
    C16 C17 H17 . . 120.2 ?
    C17 C18 C19 . . 118.8(3) ?
    C17 C18 H18 . . 120.6 ?
    C19 C18 H18 . . 120.6 ?
    N5 C19 C18 . . 122.3(3) ?
    N5 C19 C21 . . 115.4(3) ?
    C18 C19 C21 . . 122.3(3) ?
    C20 N5 C19 . . 117.8(3) ?
    C20 N5 Mn1 . 2_665 128.1(2) ?
    C19 N5 Mn1 . 2_665 111.1(2) ?
    O4 C21 O3 . . 126.1(4) ?
    O4 C21 C19 . . 117.1(3) ?
    O3 C21 C19 . . 116.8(4) ?
    C6 N1 C5 . . 118.0(4) ?
    C6 N1 Mn1 . . 127.9(3) ?
    C5 N1 Mn1 . . 114.0(3) ?
    C1 N2 C4 . . 117.7(3) ?
    C1 N2 Mn1 . . 124.9(3) ?
    C4 N2 Mn1 . . 117.1(3) ?
    C13 N3 C12 . . 115.9(4) ?
    C14 N4 C11 . . 116.0(4) ?
    N5 C20 C16 . . 123.2(3) ?
    N5 C20 H20 . . 118.4 ?
    C16 C20 H20 . . 118.4 ?
    C15 O1 Mn1 . . 123.5(2) ?
    Mn1 O1W HW12 . . 123(2) ?
    Mn1 O1W HW11 . . 123(3) ?
    HW12 O1W HW11 . . 113(3) ?
    HW22 O2W HW21 . . 111(3) ?
    C21 O4 Mn1 . 2_665 119.4(2) ?
    O1W Mn1 O4 . 2_665 166.72(12) y
    O1W Mn1 O1 . . 90.57(11) y
    O4 Mn1 O1 2_665 . 96.89(11) y
    O1W Mn1 N2 . . 102.65(12) y
    O4 Mn1 N2 2_665 . 87.86(11) y
    O1 Mn1 N2 . . 93.72(11) y
    O1W Mn1 N5 . 2_665 94.60(12) y
    O4 Mn1 N5 2_665 2_665 74.22(11) y
    O1 Mn1 N5 . 2_665 92.22(11) y
    N2 Mn1 N5 . 2_665 161.67(10) y
    O1W Mn1 N1 . . 85.04(12) y
    O4 Mn1 N1 2_665 . 90.46(11) y
    O1 Mn1 N1 . . 164.46(11) y
    N2 Mn1 N1 . . 72.82(12) y
    N5 Mn1 N1 2_665 . 102.97(12) y
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1W HW11 O2W . 0.83(4) 1.89(2) 2.704(4) 166(4)
    O1W HW12 O3 2_765 0.849(18) 1.818(19) 2.665(4) 176(4)
    O2W HW21 O1 2_655 0.851(18) 2.04(2) 2.874(4) 165(4)
    O2W HW22 O2 1_655 0.846(18) 1.93(2) 2.767(4) 170(4)
