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###                                                                        ###
###        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     'SHELXL-97'
_journal_date_recd_electronic     2007-04-19
_journal_date_accepted     2007-04-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     m1551
_journal_page_last     m1551
_journal_paper_category     QM
_journal_coeditor_code     SI2014
_publ_contact_author_name     'Liang, Fu-Pei'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
_publ_contact_author_email     fliangoffice@yahoo.com
_publ_contact_author_fax     '86-773-5832294'
_publ_contact_author_phone     '86-773-5845973'
_publ_section_title
;
catena-Poly[[trans-diaquamanganese(II)]-di-μ-(3-pyridyl)acetato]
;
loop_
    _publ_author_name
    _publ_author_address
    'Qin, Su-Ni'
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
    'Liang, Fu-Pei'
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
    'Chen, Zi-Lu'
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
    'Cai, Yan-Lin'
;
College of Chemistry and Chemical Engineering
Guangxi Normal University
Yucai Road 15
Guilin 541004
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[trans-diaquamanganese(II)]-di-μ-(3-pyridyl)acetato]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H16 Mn N2 O6'
_chemical_formula_sum     'C14 H16 Mn N2 O6'
_chemical_formula_iupac     '[Mn (C7 H6 N O2)2 (H2 O)2]'
_chemical_formula_weight     363.23
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
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'
_cell_length_a     9.260(2)
_cell_length_b     8.7283(18)
_cell_length_c     9.671(2)
_cell_angle_alpha     90.00
_cell_angle_beta     106.788(3)
_cell_angle_gamma     90.00
_cell_volume     748.3(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1227
_cell_measurement_theta_min     2.572
_cell_measurement_theta_max     27.976
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.10
_exptl_crystal_size_mid     0.08
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.612
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     374
_exptl_absorpt_coefficient_mu     0.915
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1998)'
_exptl_absorpt_correction_T_min     0.9140
_exptl_absorpt_correction_T_max     0.9471
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     3717
_diffrn_reflns_av_R_equivalents     0.1697
_diffrn_reflns_av_sigmaI/netI     0.1589
_diffrn_reflns_theta_min     2.68
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.971
_diffrn_measured_fraction_theta_full     0.971
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     1274
_reflns_number_gt     770
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1464
_refine_ls_R_factor_gt     0.0718
_refine_ls_wR_factor_gt     0.1175
_refine_ls_wR_factor_ref     0.1379
_refine_ls_goodness_of_fit_ref     0.991
_refine_ls_restrained_S_all     0.991
_refine_ls_number_reflns     1274
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0532P)²] 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     0.479
_refine_diff_density_min     -0.564
_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     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998)'
_computing_publication_material     'SHELXTL'
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
    Mn Mn1 0.5000 0.0000 0.0000 0.0273(4) Uani d S 1 . .
    N N1 0.2917(5) 0.0792(5) 0.0622(4) 0.0297(11) Uani d . 1 . .
    O O1 0.0346(5) 0.2775(4) 0.4250(4) 0.0376(10) Uani d . 1 . .
    O O2 0.1985(5) 0.1665(4) 0.6121(4) 0.0433(11) Uani d . 1 . .
    O O3 0.6360(4) 0.0553(4) 0.2185(4) 0.0375(10) Uani d . 1 . .
    H H8 0.7067 0.0017 0.2725 0.056 Uiso d R 1 . .
    H H9 0.6703 0.1460 0.2219 0.056 Uiso d R 1 . .
    C C1 0.1243(7) 0.1730(6) 0.4810(6) 0.0284(13) Uani d . 1 . .
    C C2 0.1421(8) 0.0417(6) 0.3840(6) 0.0387(16) Uani d . 1 . .
    H H2A 0.2328 -0.0146 0.4328 0.046 Uiso calc R 1 . .
    H H2B 0.0574 -0.0275 0.3721 0.046 Uiso calc R 1 . .
    C C3 0.2762(7) 0.0467(6) 0.1934(5) 0.0283(14) Uani d . 1 . .
    H H3A 0.3539 -0.0058 0.2588 0.034 Uiso calc R 1 . .
    C C4 0.1512(6) 0.0869(6) 0.2364(5) 0.0269(13) Uani d . 1 . .
    C C5 0.0392(7) 0.1676(6) 0.1404(6) 0.0341(14) Uani d . 1 . .
    H H5 -0.0462 0.1982 0.1653 0.041 Uiso calc R 1 . .
    C C6 0.0546(7) 0.2029(6) 0.0071(6) 0.0376(15) Uani d . 1 . .
    H H6 -0.0205 0.2573 -0.0594 0.045 Uiso calc R 1 . .
    C C7 0.1825(7) 0.1567(6) -0.0273(6) 0.0347(15) Uani d . 1 . .
    H H7 0.1918 0.1816 -0.1178 0.042 Uiso calc R 1 . .
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 0.0316(8) 0.0291(6) 0.0210(6) -0.0029(7) 0.0074(5) -0.0003(6)
    N1 0.030(3) 0.035(2) 0.022(2) 0.003(3) 0.004(2) 0.002(2)
    O1 0.053(3) 0.028(2) 0.027(2) 0.009(2) 0.005(2) -0.0021(17)
    O2 0.052(3) 0.039(2) 0.032(2) 0.008(2) 0.001(2) -0.0002(19)
    O3 0.041(3) 0.038(2) 0.027(2) -0.001(2) -0.0010(18) -0.0040(16)
    C1 0.029(4) 0.027(3) 0.031(3) -0.005(3) 0.012(3) 0.001(3)
    C2 0.054(4) 0.032(3) 0.035(3) 0.007(3) 0.021(3) 0.005(2)
    C3 0.034(4) 0.029(3) 0.021(3) 0.004(3) 0.007(3) 0.002(2)
    C4 0.033(4) 0.025(3) 0.021(3) -0.001(3) 0.005(3) -0.002(2)
    C5 0.027(4) 0.038(3) 0.034(3) 0.003(3) 0.004(3) -0.006(3)
    C6 0.039(4) 0.033(3) 0.033(3) 0.014(3) -0.002(3) 0.001(3)
    C7 0.042(4) 0.037(3) 0.024(3) 0.002(3) 0.008(3) 0.006(3)
_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
    Mn1 O1 2_545 2.129(3) ?
    Mn1 O1 4_665 2.129(3) ?
    Mn1 O3 . 2.179(3) ?
    Mn1 O3 3_655 2.179(3) ?
    Mn1 N1 3_655 2.287(4) ?
    Mn1 N1 . 2.287(4) ?
    N1 C7 . 1.313(7) ?
    N1 C3 . 1.348(6) ?
    O1 C1 . 1.247(6) ?
    O1 Mn1 2 2.129(3) ?
    O2 C1 . 1.257(7) ?
    O3 H8 . 0.8500 ?
    O3 H9 . 0.8500 ?
    C1 C2 . 1.520(7) ?
    C2 C4 . 1.507(6) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C4 . 1.383(7) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.370(7) ?
    C5 C6 . 1.372(7) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.380(8) ?
    C6 H6 . 0.9300 ?
    C7 H7 . 0.9300 ?
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
    O1 Mn1 O1 2_545 4_665 180 ?
    O1 Mn1 O3 2_545 . 88.47(14) ?
    O1 Mn1 O3 4_665 . 91.53(14) ?
    O1 Mn1 O3 2_545 3_655 91.53(14) ?
    O1 Mn1 O3 4_665 3_655 88.47(14) ?
    O3 Mn1 O3 . 3_655 180 ?
    O1 Mn1 N1 2_545 3_655 92.02(15) ?
    O1 Mn1 N1 4_665 3_655 87.98(15) ?
    O3 Mn1 N1 . 3_655 91.54(15) ?
    O3 Mn1 N1 3_655 3_655 88.46(15) ?
    O1 Mn1 N1 2_545 . 87.98(15) ?
    O1 Mn1 N1 4_665 . 92.02(15) ?
    O3 Mn1 N1 . . 88.46(15) ?
    O3 Mn1 N1 3_655 . 91.54(15) ?
    N1 Mn1 N1 3_655 . 180 ?
    C7 N1 C3 . . 117.2(5) ?
    C7 N1 Mn1 . . 122.0(3) ?
    C3 N1 Mn1 . . 120.8(4) ?
    C1 O1 Mn1 . 2 131.8(3) ?
    Mn1 O3 H8 . . 126.9 ?
    Mn1 O3 H9 . . 110.4 ?
    H8 O3 H9 . . 106.1 ?
    O1 C1 O2 . . 124.9(5) ?
    O1 C1 C2 . . 117.4(5) ?
    O2 C1 C2 . . 117.6(5) ?
    C4 C2 C1 . . 115.7(4) ?
    C4 C2 H2A . . 108.4 ?
    C1 C2 H2A . . 108.4 ?
    C4 C2 H2B . . 108.4 ?
    C1 C2 H2B . . 108.4 ?
    H2A C2 H2B . . 107.4 ?
    N1 C3 C4 . . 123.8(5) ?
    N1 C3 H3A . . 118.1 ?
    C4 C3 H3A . . 118.1 ?
    C5 C4 C3 . . 117.5(5) ?
    C5 C4 C2 . . 122.5(5) ?
    C3 C4 C2 . . 120.0(5) ?
    C4 C5 C6 . . 119.2(5) ?
    C4 C5 H5 . . 120.4 ?
    C6 C5 H5 . . 120.4 ?
    C5 C6 C7 . . 119.4(6) ?
    C5 C6 H6 . . 120.3 ?
    C7 C6 H6 . . 120.3 ?
    N1 C7 C6 . . 122.9(5) ?
    N1 C7 H7 . . 118.6 ?
    C6 C7 H7 . . 118.6 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 Mn1 N1 C7 2_545 . . . -130.5(4) ?
    O1 Mn1 N1 C7 4_665 . . . 49.5(4) ?
    O3 Mn1 N1 C7 . . . . 141.0(4) ?
    O3 Mn1 N1 C7 3_655 . . . -39.0(4) ?
    O1 Mn1 N1 C3 2_545 . . . 49.1(4) ?
    O1 Mn1 N1 C3 4_665 . . . -130.9(4) ?
    O3 Mn1 N1 C3 . . . . -39.4(4) ?
    O3 Mn1 N1 C3 3_655 . . . 140.6(4) ?
    Mn1 O1 C1 O2 2 . . . 14.6(8) ?
    Mn1 O1 C1 C2 2 . . . -166.9(4) ?
    O1 C1 C2 C4 . . . . 42.5(7) ?
    O2 C1 C2 C4 . . . . -139.0(5) ?
    C7 N1 C3 C4 . . . . 1.7(8) ?
    Mn1 N1 C3 C4 . . . . -177.9(4) ?
    N1 C3 C4 C5 . . . . -1.6(8) ?
    N1 C3 C4 C2 . . . . 178.3(5) ?
    C1 C2 C4 C5 . . . . -58.4(7) ?
    C1 C2 C4 C3 . . . . 121.7(6) ?
    C3 C4 C5 C6 . . . . 0.8(8) ?
    C2 C4 C5 C6 . . . . -179.1(5) ?
    C4 C5 C6 C7 . . . . -0.2(8) ?
    C3 N1 C7 C6 . . . . -1.0(8) ?
    Mn1 N1 C7 C6 . . . . 178.7(4) ?
    C5 C6 C7 N1 . . . . 0.3(9) ?
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
    _geom_hbond_publ_flag
    O3 H9 O2 4_665 0.85 2.01 2.763(5) 147.4 y
    O3 H8 O2 3_656 0.85 1.90 2.707(5) 158.4 y
    C5 H5 O2 4_565 0.93 2.56 3.409(7) 152.4 y
