##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[tetraaqua(μ₆-9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-
tetracarboxylato)dimanganese(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H12 Mn2 O14'
_chemical_formula_sum     'C18 H12 Mn2 O14'
_chemical_formula_iupac     '[Mn2 (C18 H4 O10) (H2 O)4]'
_chemical_formula_weight     562.16
_chemical_melting_point     ?
_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     11.2255(16)
_cell_length_b     8.4153(13)
_cell_length_c     9.7252(14)
_cell_angle_alpha     90.00
_cell_angle_beta     92.355(2)
_cell_angle_gamma     90.00
_cell_volume     917.9(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5133
_cell_measurement_theta_min     2.24
_cell_measurement_theta_max     27.61
_cell_measurement_temperature     273(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'brown'
_exptl_crystal_size_max     0.46
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.26
_exptl_crystal_density_diffrn     2.034
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     564
_exptl_absorpt_coefficient_mu     1.462
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2000)'
_exptl_absorpt_correction_T_min     0.5528
_exptl_absorpt_correction_T_max     0.7024
_exptl_special_details
;
;
_diffrn_ambient_temperature     273(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 APEX CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4340
_diffrn_reflns_av_R_equivalents     0.0648
_diffrn_reflns_av_sigmaI/netI     0.0446
_diffrn_reflns_theta_min     3.03
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     24.99
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     7
_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 >
σ(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     1609
_reflns_number_gt     1499
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0303
_refine_ls_R_factor_gt     0.0284
_refine_ls_wR_factor_gt     0.0743
_refine_ls_wR_factor_ref     0.0755
_refine_ls_goodness_of_fit_ref     1.082
_refine_ls_restrained_S_all     1.082
_refine_ls_number_reflns     1609
_refine_ls_number_parameters     170
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0357P)²+0.3487P] 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     0.350
_refine_diff_density_min     -0.413
_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'
    'Mn' 'Mn' 0.3368 0.7283
                         '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'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.32095(18) 0.3515(2) 0.3203(2) 0.0199(4) Uani d . 1 1 . .
    C C2 0.44180(17) 0.2999(2) 0.37593(19) 0.0182(4) Uani d . 1 1 . .
    C C3 0.47029(17) 0.1544(2) 0.43842(19) 0.0174(4) Uani d . 1 1 . .
    C C4 0.58569(16) 0.1290(2) 0.49497(19) 0.0168(4) Uani d . 1 1 . .
    C C5 0.67291(17) 0.2464(2) 0.4857(2) 0.0176(4) Uani d . 1 1 . .
    C C6 0.64515(18) 0.3863(2) 0.4181(2) 0.0214(4) Uani d . 1 1 . .
    H H1 0.7036 0.4632 0.4081 0.026 Uiso calc R 1 1 . .
    C C7 0.53093(18) 0.4128(2) 0.3654(2) 0.0214(4) Uani d . 1 1 . .
    H H2 0.5133 0.5087 0.3217 0.026 Uiso calc R 1 1 . .
    C C8 0.79987(17) 0.2271(2) 0.5408(2) 0.0187(4) Uani d . 1 1 . .
    C C9 0.38273(18) 0.0223(2) 0.4344(2) 0.0173(4) Uani d . 1 1 . .
    Mn Mn1 0.14215(3) 0.50978(3) 0.21336(3) 0.02054(15) Uani d . 1 1 . .
    O O1 0.31881(13) 0.4118(2) 0.20209(15) 0.0305(4) Uani d . 1 1 . .
    O O2 0.23044(12) 0.35278(18) 0.39148(15) 0.0261(4) Uani d . 1 1 . .
    O O3 0.87242(12) 0.15778(18) 0.46563(15) 0.0245(3) Uani d . 1 1 . .
    O O6 0.82943(13) 0.28802(18) 0.65405(15) 0.0274(4) Uani d . 1 1 . .
    O O7 0.28972(13) 0.03344(17) 0.36714(16) 0.0244(4) Uani d . 1 1 . .
    O O8 0.09489(15) 0.2961(2) 0.08600(17) 0.0267(4) Uani d . 1 1 . .
    O O9 -0.04028(17) 0.5190(3) 0.2639(2) 0.0489(6) Uani d D 1 1 . .
    H H3 0.143(3) 0.273(4) 0.034(3) 0.053(10) Uiso d . 1 1 . .
    H H4 0.024(3) 0.306(4) 0.042(4) 0.068(10) Uiso d . 1 1 . .
    H H5 -0.064(3) 0.590(3) 0.312(3) 0.079(13) Uiso d D 1 1 . .
    H H6 -0.091(3) 0.457(5) 0.239(5) 0.114(17) Uiso d D 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 O2 . 1.253(3) ?
    C1 O1 . 1.256(2) ?
    C1 C2 . 1.504(3) ?
    C2 C7 . 1.386(3) ?
    C2 C3 . 1.398(3) ?
    C3 C4 . 1.403(3) ?
    C3 C9 . 1.483(3) ?
    C4 C5 . 1.396(3) ?
    C4 C9 3_656 1.483(3) ?
    C5 C6 . 1.378(3) ?
    C5 C8 . 1.511(3) ?
    C6 C7 . 1.379(3) ?
    C6 H1 . 0.9300 ?
    C7 H2 . 0.9300 ?
    C8 O6 . 1.247(2) ?
    C8 O3 . 1.260(2) ?
    C9 O7 . 1.212(2) ?
    C9 C4 3_656 1.483(3) ?
    Mn1 O9 . 2.1270(19) ?
    Mn1 O3 2_655 2.1412(15) ?
    Mn1 O6 3_666 2.1508(15) ?
    Mn1 O1 . 2.1547(15) ?
    Mn1 O8 . 2.2350(16) ?
    Mn1 O2 . 2.3637(15) ?
    O3 Mn1 2_645 2.1412(15) ?
    O6 Mn1 3_666 2.1508(15) ?
    O8 H3 . 0.78(3) ?
    O8 H4 . 0.89(4) ?
    O9 H5 . 0.812(10) ?
    O9 H6 . 0.809(10) ?
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
    O2 C1 O1 . . 121.11(18) ?
    O2 C1 C2 . . 122.96(18) ?
    O1 C1 C2 . . 115.40(17) ?
    C7 C2 C3 . . 118.63(18) ?
    C7 C2 C1 . . 114.76(17) ?
    C3 C2 C1 . . 126.59(18) ?
    C2 C3 C4 . . 119.69(18) ?
    C2 C3 C9 . . 120.34(17) ?
    C4 C3 C9 . . 119.75(18) ?
    C5 C4 C3 . . 120.36(18) ?
    C5 C4 C9 . 3_656 118.84(17) ?
    C3 C4 C9 . 3_656 120.80(17) ?
    C6 C5 C4 . . 119.34(17) ?
    C6 C5 C8 . . 116.90(17) ?
    C4 C5 C8 . . 123.71(17) ?
    C5 C6 C7 . . 120.24(19) ?
    C5 C6 H1 . . 119.9 ?
    C7 C6 H1 . . 119.9 ?
    C6 C7 C2 . . 121.64(19) ?
    C6 C7 H2 . . 119.2 ?
    C2 C7 H2 . . 119.2 ?
    O6 C8 O3 . . 123.22(18) ?
    O6 C8 C5 . . 118.82(17) ?
    O3 C8 C5 . . 117.82(17) ?
    O7 C9 C4 . 3_656 120.01(18) ?
    O7 C9 C3 . . 120.77(18) ?
    C4 C9 C3 3_656 . 119.05(17) ?
    O9 Mn1 O3 . 2_655 97.16(8) ?
    O9 Mn1 O6 . 3_666 87.31(7) ?
    O3 Mn1 O6 2_655 3_666 91.81(6) ?
    O9 Mn1 O1 . . 157.30(8) ?
    O3 Mn1 O1 2_655 . 102.77(5) ?
    O6 Mn1 O1 3_666 . 102.67(6) ?
    O9 Mn1 O8 . . 87.05(7) ?
    O3 Mn1 O8 2_655 . 90.52(6) ?
    O6 Mn1 O8 3_666 . 174.13(6) ?
    O1 Mn1 O8 . . 82.05(6) ?
    O9 Mn1 O2 . . 103.28(8) ?
    O3 Mn1 O2 2_655 . 159.49(5) ?
    O6 Mn1 O2 3_666 . 87.45(6) ?
    O1 Mn1 O2 . . 57.61(5) ?
    O8 Mn1 O2 . . 92.25(6) ?
    C1 O1 Mn1 . . 95.23(12) ?
    C1 O2 Mn1 . . 85.71(12) ?
    C8 O3 Mn1 . 2_645 135.36(13) ?
    C8 O6 Mn1 . 3_666 151.88(14) ?
    Mn1 O8 H3 . . 114(2) ?
    Mn1 O8 H4 . . 112(2) ?
    H3 O8 H4 . . 110(3) ?
    Mn1 O9 H5 . . 120(3) ?
    Mn1 O9 H6 . . 126(4) ?
    H5 O9 H6 . . 114(5) ?
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
    O2 C1 C2 C7 . . . . -122.6(2) ?
    O1 C1 C2 C7 . . . . 49.1(3) ?
    O2 C1 C2 C3 . . . . 55.6(3) ?
    O1 C1 C2 C3 . . . . -132.7(2) ?
    C7 C2 C3 C4 . . . . 3.3(3) ?
    C1 C2 C3 C4 . . . . -174.94(18) ?
    C7 C2 C3 C9 . . . . -171.33(17) ?
    C1 C2 C3 C9 . . . . 10.5(3) ?
    C2 C3 C4 C5 . . . . -1.8(3) ?
    C9 C3 C4 C5 . . . . 172.81(17) ?
    C2 C3 C4 C9 . . . 3_656 178.11(17) ?
    C9 C3 C4 C9 . . . 3_656 -7.3(3) ?
    C3 C4 C5 C6 . . . . -1.2(3) ?
    C9 C4 C5 C6 3_656 . . . 178.86(18) ?
    C3 C4 C5 C8 . . . . -178.52(18) ?
    C9 C4 C5 C8 3_656 . . . 1.6(3) ?
    C4 C5 C6 C7 . . . . 2.8(3) ?
    C8 C5 C6 C7 . . . . -179.76(18) ?
    C5 C6 C7 C2 . . . . -1.3(3) ?
    C3 C2 C7 C6 . . . . -1.8(3) ?
    C1 C2 C7 C6 . . . . 176.64(19) ?
    C6 C5 C8 O6 . . . . 82.5(2) ?
    C4 C5 C8 O6 . . . . -100.1(2) ?
    C6 C5 C8 O3 . . . . -93.4(2) ?
    C4 C5 C8 O3 . . . . 84.0(2) ?
    C2 C3 C9 O7 . . . . 6.4(3) ?
    C4 C3 C9 O7 . . . . -168.17(19) ?
    C2 C3 C9 C4 . . . 3_656 -178.27(17) ?
    C4 C3 C9 C4 . . . 3_656 7.1(3) ?
    O2 C1 O1 Mn1 . . . . 6.2(2) ?
    C2 C1 O1 Mn1 . . . . -165.70(15) ?
    O9 Mn1 O1 C1 . . . . -39.0(2) ?
    O3 Mn1 O1 C1 2_655 . . . 170.17(12) ?
    O6 Mn1 O1 C1 3_666 . . . 75.34(13) ?
    O8 Mn1 O1 C1 . . . . -101.11(13) ?
    O2 Mn1 O1 C1 . . . . -3.32(11) ?
    O1 C1 O2 Mn1 . . . . -5.63(19) ?
    C2 C1 O2 Mn1 . . . . 165.63(18) ?
    O9 Mn1 O2 C1 . . . . 169.94(12) ?
    O3 Mn1 O2 C1 2_655 . . . -15.1(2) ?
    O6 Mn1 O2 C1 3_666 . . . -103.43(12) ?
    O1 Mn1 O2 C1 . . . . 3.32(11) ?
    O8 Mn1 O2 C1 . . . . 82.44(12) ?
    O6 C8 O3 Mn1 . . . 2_645 168.36(14) ?
    C5 C8 O3 Mn1 . . . 2_645 -15.9(3) ?
    O3 C8 O6 Mn1 . . . 3_666 112.0(3) ?
    C5 C8 O6 Mn1 . . . 3_666 -63.7(4) ?
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
    O8 H3 O2 4_565 0.78(3) 2.03(3) 2.775(2) 160(3) yes
    O8 H4 O3 4_465 0.89(4) 1.86(4) 2.742(2) 174(3) yes
    O8 H4 O6 4_465 0.89(4) 2.60(3) 3.159(2) 121(3) yes
    O9 H5 O8 2 0.812(10) 2.033(13) 2.832(3) 168(4) yes
    O9 H6 O6 4_465 0.809(10) 2.38(2) 3.135(3) 157(5) yes
    O9 H6 O7 2 0.809(10) 2.50(4) 3.031(3) 124(4) yes
data_global
_journal_date_recd_electronic     2012-05-25
_journal_date_accepted     2012-06-15
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      7
_journal_page_first     m957
_journal_page_last     m957
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812027158
_journal_coeditor_code     IM2383
_publ_contact_author_name     'Professor Jian-Lan Liu'
_publ_contact_author_address
;
Jian-Lan Liu
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
_publ_contact_author_email     'zsp200109@126.com'
_publ_contact_author_fax     '86-25-83587438'
_publ_contact_author_phone     '86-25-83587820'
_publ_section_title
;\
Poly[tetraaqua(μ₆-9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-\
tetracarboxylato)dimanganese(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Rui Xu'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
    'Jian-Lan Liu'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technology
Nanjing 210009
People's Republic of China
;
