##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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 2.0.1.  #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H22 Mn2 O18 , H2 O'
_chemical_formula_sum     'C10 H24 Mn2 O19'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Mn2 (C10 H2 O8 )(H2 O)10 ] , H2 O'
_chemical_formula_weight     558.17
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     P-1
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.5020(10)
_cell_length_b     10.2860(10)
_cell_length_c     11.2890(10)
_cell_angle_alpha     87.760(10)
_cell_angle_beta     77.480(10)
_cell_angle_gamma     69.850(10)
_cell_volume     1010.43(17)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     25
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'hexagonal prism'
_exptl_crystal_colour     colorless
_exptl_crystal_size_max      .50
_exptl_crystal_size_mid      .48
_exptl_crystal_size_min      .45
_exptl_crystal_density_diffrn     1.835
_exptl_crystal_density_meas     1.832(3)
_exptl_crystal_density_method     flotation
_exptl_crystal_F_000     572
_exptl_absorpt_coefficient_mu     1.343
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     'XPREP (Siemens, 1995)'
_exptl_absorpt_correction_T_min      .476
_exptl_absorpt_correction_T_max      .546
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker AXS P4'
_diffrn_measurement_method     θ/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5471
_diffrn_reflns_av_R_equivalents      .0174
_diffrn_reflns_av_sigmaI/netI      .0278
_diffrn_reflns_theta_min     1.85
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     1.7
_reflns_number_total     4628
_reflns_number_gt     4045
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0344
_refine_ls_R_factor_obs      .0298
_refine_ls_wR_factor_all      .0864
_refine_ls_wR_factor_obs      .0829
_refine_ls_goodness_of_fit_all     1.029
_refine_ls_goodness_of_fit_obs     1.060
_refine_ls_restrained_S_all     1.029
_refine_ls_restrained_S_obs     1.060
_refine_ls_number_reflns     4628
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     fixed
_refine_ls_weighting_scheme
       'calc w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max      .001
_refine_ls_shift/esd_mean      .000
_refine_diff_density_max      .407
_refine_diff_density_min      -.317
_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'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mn' 'Mn'  .3368  .7283
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     ?
_computing_cell_refinement     ?
_computing_data_reduction     ?
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    Mn(1)  .30780(3)  .25988(2)  .75577(2)  .02422(9) Uani d . 1 . Mn
    Mn(2)  .37339(3)  .29080(3)  .26023(2)  .02699(9) Uani d . 1 . Mn
    O(11)  .21279(14)  .16361(13)  .64180(12)  .0316(3) Uani d . 1 . O
    O(12)  -.0363(2)  .2912(2)  .69159(15)  .0458(4) Uani d . 1 . O
    O(13)  -.32692(14)  .32553(13)  .54497(14)  .0363(3) Uani d . 1 . O
    O(14)  -.1196(2)  .37160(14)  .4544(2)  .0465(4) Uani d . 1 . O
    O(15)  .3223(2)  .41431(14)  .62273(13)  .0394(3) Uani d . 1 . O
    O(16)  .54123(13)  .14764(13)  .66208(11)  .0278(2) Uani d . 1 . O
    O(17)  .3524(2)  .10372(14)  .89135(12)  .0400(3) Uani d . 1 . O
    O(18)  .07481(15)  .37306(14)  .85453(12)  .0339(3) Uani d . 1 . O
    O(19)  .3911(2)  .38460(13)  .87143(12)  .0330(3) Uani d . 1 . O
    O(21)  .60323(13)  .17021(13)  .16184(11)  .0294(3) Uani d . 1 . O
    O(22)  .73325(15)  .30616(15)  .18918(14)  .0423(3) Uani d . 1 . O
    O(23)  .67674(15)  .26711(13)  -.09640(12)  .0336(3) Uani d . 1 . O
    O(24)  .7254(2)  .06615(13)  -.19298(14)  .0399(3) Uani d . 1 . O
    O(25)  .3268(2)  .4555(2)  .12664(14)  .0504(4) Uani d . 1 . O
    O(26)  .2743(2)  .18876(13)  .15040(13)  .0349(3) Uani d . 1 . O
    O(27)  .3992(2)  .13266(15)  .39953(13)  .0431(3) Uani d . 1 . O
    O(28)  .45805(15)  .41272(14)  .36084(14)  .0381(3) Uani d . 1 . O
    O(29)  .1507(2)  .4034(2)  .3694(2)  .0465(4) Uani d . 1 . O
    O(30)  .00102(15)  .35080(14)  .10361(13)  .0362(3) Uani d . 1 . O
    C(11)  .0739(2)  .1926(2)  .63612(15)  .0259(3) Uani d . 1 . C
    C(12)  -.1854(2)  .2908(2)  .5035(2)  .0269(3) Uani d . 1 . C
    C(13)  .0386(2)  .0958(2)  .55946(14)  .0230(3) Uani d . 1 . C
    C(14)  -.0897(2)  .1406(2)  .50667(14)  .0226(3) Uani d . 1 . C
    C(15)  -.1274(2)  .0441(2)  .44862(14)  .0228(3) Uani d . 1 . C
    C(21)  .7234(2)  .2018(2)  .14389(14)  .0252(3) Uani d . 1 . C
    C(22)  .7489(2)  .1413(2)  -.11911(15)  .0253(3) Uani d . 1 . C
    C(23)  .8671(2)  .1006(2)  .06616(14)  .0229(3) Uani d . 1 . C
    C(24)  .8773(2)  .0687(2)  -.05511(14)  .0233(3) Uani d . 1 . C
    C(25)  .9908(2)  .0321(2)  .11986(14)  .0238(3) Uani d . 1 . C
    H(C15)  -.2212  .0768  .4030  .060 Uiso ? . 1 . H
    H(C25)  .9869  .0595  .2008  .060 Uiso ? . 1 . H
    H(15A)  .2464  .4810  .6059  .060 Uiso ? . 1 . H
    H(15B)  .3836  .3941  .5565  .060 Uiso ? . 1 . H
    H(16A)  .6078  .1211  .7096  .060 Uiso ? . 1 . H
    H(16B)  .5870  .1950  .6158  .060 Uiso ? . 1 . H
    H(17A)  .3489  .1191  .9697  .060 Uiso ? . 1 . H
    H(17B)  .3573  .0237  .8805  .060 Uiso ? . 1 . H
    H(18A)  .0161  .3527  .8110  .060 Uiso ? . 1 . H
    H(18B)  .0437  .3553  .9327  .060 Uiso ? . 1 . H
    H(19A)  .3837  .4610  .8424  .060 Uiso ? . 1 . H
    H(19B)  .4865  .3570  .8791  .060 Uiso ? . 1 . H
    H(25A)  .3017  .5368  .1322  .060 Uiso ? . 1 . H
    H(25B)  .3357  .4380  .0575  .060 Uiso ? . 1 . H
    H(26A)  .1810  .2433  .1485  .060 Uiso ? . 1 . H
    H(26B)  .2767  .1010  .1630  .060 Uiso ? . 1 . H
    H(27A)  .3495  .1397  .4771  .060 Uiso ? . 1 . H
    H(27B)  .4195  .0573  .3910  .060 Uiso ? . 1 . H
    H(28A)  .5540  .4014  .3376  .060 Uiso ? . 1 . H
    H(28B)  .4314  .4957  .3865  .060 Uiso ? . 1 . H
    H(29A)  .0715  .3811  .3978  .060 Uiso ? . 1 . H
    H(29B)  .1299  .4882  .4007  .060 Uiso ? . 1 . H
    H(30A)  -.0884  .3367  .1334  .060 Uiso ? . 1 . H
    H(30B)  .0029  .4277  .1352  .060 Uiso ? . 1 . H
_geom_special_details
;
 ?
;
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(1) O(11) . 2.1610(12) yes
    Mn(1) O(15) . 2.1616(13) yes
    Mn(1) O(16) . 2.1646(12) yes
    Mn(1) O(17) . 2.1731(14) yes
    Mn(1) O(18) . 2.1806(13) yes
    Mn(1) O(19) . 2.2922(13) yes
    Mn(2) O(21) . 2.1752(12) yes
    Mn(2) O(25) . 2.216(2) yes
    Mn(2) O(26) . 2.1941(13) yes
    Mn(2) O(27) . 2.2071(15) yes
    Mn(2) O(28) . 2.1707(13) yes
    Mn(2) O(29) . 2.1516(14) yes
    O(11) C(11) . 1.265(2) ?
    O(12) C(11) . 1.245(2) ?
    O(13) C(12) . 1.251(2) ?
    O(14) C(12) . 1.249(2) ?
    O(21) C(21) . 1.265(2) ?
    O(22) C(21) . 1.247(2) ?
    O(23) C(22) . 1.245(2) ?
    O(24) C(22) . 1.262(2) ?
    C(11) C(13) . 1.508(2) ?
    C(12) C(14) . 1.502(2) ?
    C(13) C(14) . 1.401(2) ?
    C(13) C(15) 2_556 1.390(2) ?
    C(14) C(15) . 1.392(2) ?
    C(21) C(23) . 1.513(2) ?
    C(22) C(24) . 1.511(2) ?
    C(23) C(24) . 1.395(2) ?
    C(23) C(25) . 1.396(2) ?
    C(24) C(25) 2_755 1.395(2) ?
    O(15) H(15A) .  .8570(10)
                            ?
    O(15) H(15B) .  .8270(10)
                            ?
    O(16) H(16A) .  .8830(10)
                            ?
    O(16) H(16B) .  .8530(10)
                            ?
    O(17) H(17A) .  .8960(10)
                            ?
    O(17) H(17B) .  .8210(10)
                            ?
    O(18) H(18A) .  .8960(10)
                            ?
    O(18) H(18B) .  .9030(10)
                            ?
    O(19) H(19A) .  .8250(10)
                            ?
    O(19) H(19B) .  .8750(10)
                            ?
    O(25) H(25A) .  .7880(10)
                            ?
    O(25) H(25B) .  .7870(10)
                            ?
    O(26) H(26A) .  .8750(10)
                            ?
    O(26) H(26B) .  .9020(10)
                            ?
    O(27) H(27A) .  .8930(10)
                            ?
    O(27) H(27B) .  .7370(10)
                            ?
    O(28) H(28A) .  .8600(10)
                            ?
    O(28) H(28B) .  .8450(10)
                            ?
    O(29) H(29A) .  .8540(10)
                            ?
    O(29) H(29B) .  .8960(10)
                            ?
    O(30) H(30A) .  .9010(10)
                            ?
    O(30) H(30B) .  .8900(10)
                            ?
    C(15) H(C15) . 1.074(2) ?
    C(25) H(C25) .  .956(2) ?
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
    O(11) Mn(1) O(15) . . 90.89(6) ?
    O(11) Mn(1) O(16) . . 92.56(5) ?
    O(11) Mn(1) O(17) . . 99.85(5) ?
    O(11) Mn(1) O(18) . . 88.76(5) ?
    O(11) Mn(1) O(19) . . 173.78(5) ?
    O(15) Mn(1) O(16) . . 84.27(5) ?
    O(15) Mn(1) O(17) . . 165.08(6) ?
    O(15) Mn(1) O(18) . . 96.47(6) ?
    O(15) Mn(1) O(19) . . 84.59(5) ?
    O(16) Mn(1) O(17) . . 84.92(5) ?
    O(16) Mn(1) O(18) . . 178.48(5) ?
    O(16) Mn(1) O(19) . . 91.24(5) ?
    O(17) Mn(1) O(18) . . 94.12(6) ?
    O(17) Mn(1) O(19) . . 85.39(5) ?
    O(18) Mn(1) O(19) . . 87.52(5) ?
    O(21) Mn(2) O(25) . . 96.39(6) ?
    O(21) Mn(2) O(26) . . 90.23(5) ?
    O(21) Mn(2) O(27) . . 88.12(5) ?
    O(21) Mn(2) O(28) . . 92.74(5) ?
    O(21) Mn(2) O(29) . . 175.85(6) ?
    O(25) Mn(2) O(29) . . 87.41(7) ?
    O(25) Mn(2) O(28) . . 90.44(6) ?
    O(25) Mn(2) O(26) . . 83.79(6) ?
    O(25) Mn(2) O(27) . . 175.28(6) ?
    O(26) Mn(2) O(27) . . 94.82(6) ?
    O(26) Mn(2) O(28) . . 173.78(5) ?
    O(26) Mn(2) O(29) . . 91.85(6) ?
    O(27) Mn(2) O(28) . . 90.74(6) ?
    O(27) Mn(2) O(29) . . 88.13(6) ?
    O(28) Mn(2) O(29) . . 85.54(5) ?
    C(11) O(11) Mn(1) . . 128.58(11) ?
    C(21) O(21) Mn(2) . . 128.07(11) ?
    O(11) C(11) C(13) . . 116.90(14) ?
    O(12) C(11) O(11) . . 125.59(15) ?
    O(12) C(11) C(13) . . 117.46(15) ?
    O(13) C(12) C(14) . . 117.81(14) ?
    O(14) C(12) O(13) . . 124.2(2) ?
    O(14) C(12) C(14) . . 117.89(15) ?
    O(21) C(21) O(22) . . 125.01(15) ?
    O(21) C(21) C(23) . . 116.76(14) ?
    O(22) C(21) C(23) . . 118.16(14) ?
    O(23) C(22) O(24) . . 125.7(2) ?
    O(23) C(22) C(24) . . 118.83(14) ?
    O(24) C(22) C(24) . . 115.47(14) ?
    C(11) C(13) C(14) . . 121.72(14) ?
    C(11) C(13) C(15) . 2_556 118.72(14) ?
    C(14) C(13) C(15) . 2_556 119.24(14) ?
    C(12) C(14) C(13) . . 122.75(14) ?
    C(12) C(14) C(15) . . 117.64(14) ?
    C(13) C(14) C(15) . . 119.52(14) ?
    C(13) C(15) C(14) 2_556 . 121.23(14) ?
    C(21) C(23) C(24) . . 122.32(14) ?
    C(21) C(23) C(25) . . 118.51(14) ?
    C(24) C(23) C(25) . . 119.09(14) ?
    C(22) C(24) C(23) . . 121.63(14) ?
    C(22) C(24) C(25) . 2_755 118.70(14) ?
    C(23) C(24) C(25) . 2_755 119.67(14) ?
    C(23) C(25) C(24) . 2_755 121.24(14) ?
    Mn(1) O(15) H(15A) . . 126.12(12) ?
    Mn(1) O(15) H(15B) . . 121.59(12) ?
    H(15A) O(15) H(15B) . . 102.75(14) ?
    Mn(1) O(16) H(16A) . . 114.48(10) ?
    Mn(1) O(16) H(16B) . . 115.95(10) ?
    H(16A) O(16) H(16B) . . 95.93(12) ?
    Mn(1) O(17) H(17A) . . 126.23(11) ?
    Mn(1) O(17) H(17B) . . 122.99(12) ?
    H(17A) O(17) H(17B) . . 109.67(15) ?
    Mn(1) O(18) H(18A) . . 103.36(9) ?
    Mn(1) O(18) H(18B) . . 119.96(11) ?
    H(18A) O(18) H(18B) . . 108.13(14) ?
    Mn(1) O(19) H(19A) . . 110.30(11) ?
    Mn(1) O(19) H(19B) . . 121.59(11) ?
    H(19A) O(19) H(19B) . . 99.74(14) ?
    Mn(2) O(25) H(25A) . . 132.82(14) ?
    Mn(2) O(25) H(25B) . . 121.75(13) ?
    H(25A) O(25) H(25B) . . 105.43(17) ?
    Mn(2) O(26) H(26A) . . 109.10(10) ?
    Mn(2) O(26) H(26B) . . 121.60(11) ?
    H(26A) O(26) H(26B) . . 110.28(15) ?
    Mn(2) O(27) H(27A) . . 129.36(12) ?
    Mn(2) O(27) H(27B) . . 128.07(14) ?
    H(27A) O(27) H(27B) . . 97.06(14) ?
    Mn(2) O(28) H(28A) . . 115.72(11) ?
    Mn(2) O(28) H(28B) . . 137.96(13) ?
    H(28A) O(28) H(28B) . . 95.26(14) ?
    Mn(2) O(29) H(29A) . . 132.69(12) ?
    Mn(2) O(29) H(29B) . . 121.01(11) ?
    H(29A) O(29) H(29B) . . 106.05(14) ?
    H(30A) O(30) H(30B) . . 111.74(14) ?
    H(C15) C(15) C(13) . 2_556 117.88(14) ?
    H(C15) C(15) C(14) . . 120.71(14) ?
    H(C25) C(25) C(24) . 2_755 119.76(16) ?
    H(C25) C(25) C(23) . . 118.81(15) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DA
    _geom_hbond_publ_flag
    O(15) O(14) 2_566 2.640(12) no
    O(16) O(13) 1_655 2.709(14) no
    O(16) O(24) 1_556 2.563(12) no
    O(17) O(21) 2_656 2.772(12) no
    O(18) O(12) . 2.603(13) no
    O(18) O(30) 1_556 2.768(14) no
    O(19) O(23) 1_556 2.664(12) no
    O(25) O(19) 1_554 2.881(14) no
    O(25) O(23) 2_665 2.850(15) no
    O(26) O(24) 2_656 2.647(15) no
    O(26) O(30) . 2.710(14) no
    O(27) O(11) . 2.881(12) no
    O(27) O(16) 2_656 2.825(15) no
    O(28) O(13) 2_566 2.696(13) no
    O(28) O(22) . 2.791(12) no
    O(29) O(14) . 2.667(11) no
    O(30) O(18) 2_566 2.714(15) no
    O(30) O(22) 1_455 2.705(12) no
data_global
_journal_date_recd_electronic     1999-07-12
_journal_date_accepted     2000-01-06
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue      5
_journal_page_first     523
_journal_page_last     524
_journal_paper_category     FM
_publ_contact_author_name     'Deping Cheng'
_publ_contact_author_address
;
Department of Chemistry
Zhejiang University
Hangzhou 310028
P.R. China
;
_publ_contact_author_email     dpcheng@mail.hz.zj.cn
_publ_contact_author_fax     86-571-7951895
_publ_contact_author_phone     86-571-7951352
_publ_section_title
;
Binuclear manganese(II) complex,
decaaqua(μ-1,2,4,5-benzenetetracarboxylato-κ²O^1,4^-dimanganese(II) hydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Deping Cheng'
; Department of Chemistry
  Zhejiang University
  Hangzhou, 310027
  People's Republic of  China
;
    'Yueqing Zheng'
; Department of Chemistry
  Ningbo University
  Ningbo, 315211
  People's Republic of China
;
    'Jianli Lin'
; Department of Chemistry
  Ningbo University
  Ningbo, 315211
  People's Republic of  China
;
    'Duanjun Xu'
; Department of Chemistry
  Zhejiang University
  Hangzhou, 310027
  People's Republic of  China
;
    'Yuanzhi Xu'
; Department of Chemistry
  Zhejiang University
  Hangzhou, 310027
  People's Republic of  China
;
