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###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# 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 2.1.    #
#                                                                            #
# 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-97
_chemical_name_systematic
;
catena-poly[[diaquamanganese(II)]bis(μ-3-hydroxy-2-naphthoato-κ²O:O')]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H18 Mn O8'
_chemical_formula_sum     'C22 H18 Mn O8'
_chemical_formula_iupac     '[Mn (C11 H7 O3)2 (H2 O)2]'
_chemical_formula_weight     465.30
_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     17.2616(17)
_cell_length_b     7.3476(5)
_cell_length_c     15.5360(15)
_cell_angle_alpha     90.00
_cell_angle_beta     101.815(8)
_cell_angle_gamma     90.00
_cell_volume     1928.7(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     20695
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     27.3
_cell_measurement_temperature     173(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     'light brown'
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     1.602
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     956
_exptl_absorpt_coefficient_mu     0.735
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(MULABS; Spek, 1990; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.7477
_exptl_absorpt_correction_T_max     0.9105
_exptl_special_details
;No standard reflections measured
;
_diffrn_ambient_temperature     173
_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     'Stoe IPDS II two-circle'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     17865
_diffrn_reflns_av_R_equivalents     0.0832
_diffrn_reflns_av_sigmaI/netI     0.0312
_diffrn_reflns_theta_min     2.68
_diffrn_reflns_theta_max     27.98
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.976
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_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     4535
_reflns_number_gt     3911
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0946
_refine_ls_R_factor_gt     0.0872
_refine_ls_wR_factor_gt     0.3118
_refine_ls_wR_factor_ref     0.3159
_refine_ls_goodness_of_fit_ref     1.214
_refine_ls_restrained_S_all     1.214
_refine_ls_number_reflns     4535
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.0999P)²+24.9072P] 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     1.080
_refine_diff_density_min     -1.271
_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     'X-AREA (Stoe & Cie, 2001)'
_computing_cell_refinement     'X-AREA'
_computing_data_reduction     'X-AREA'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material     'SHELXL97 and PLATON (Spek, 2003)'
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
    Mn1 0.51716(8) 0.57041(16) 0.36795(9) 0.0204(3) Uani d . 1 . . Mn
    O1W 0.5828(4) 0.8207(9) 0.3530(4) 0.0312(15) Uani d . 1 . . O
    H1WA 0.5776 0.9190 0.3247 0.037 Uiso d R 1 . . H
    H1WB 0.6253 0.7941 0.3375 0.037 Uiso d R 1 . . H
    O2W 0.4604(4) 0.3071(8) 0.3562(5) 0.0279(13) Uani d . 1 . . O
    H2WA 0.4914 0.2616 0.3268 0.033 Uiso d R 1 . . H
    H2WB 0.4409 0.2237 0.3820 0.033 Uiso d R 1 . . H
    C1 0.7360(5) 0.2761(13) 0.4748(6) 0.0269(18) Uani d . 1 . . C
    H1 0.7401 0.4016 0.4618 0.032 Uiso calc R 1 . . H
    C2 0.6716(5) 0.2165(11) 0.5058(5) 0.0207(16) Uani d . 1 . . C
    C21 0.6079(5) 0.3488(12) 0.5182(6) 0.0232(17) Uani d . 1 . . C
    O21 0.6062(4) 0.5034(9) 0.4831(4) 0.0268(13) Uani d . 1 . . O
    O22 0.5581(4) 0.2933(9) 0.5621(4) 0.0264(13) Uani d . 1 . . O
    C3 0.6655(5) 0.0289(12) 0.5264(6) 0.0234(17) Uani d . 1 . . C
    O3 0.6034(4) -0.0341(9) 0.5590(5) 0.0317(15) Uani d . 1 . . O
    H3 0.5761 0.0541 0.5699 0.048 Uiso d R 1 . . H
    C4 0.7217(5) -0.0924(13) 0.5109(6) 0.0275(18) Uani d . 1 . . C
    H4 0.7158 -0.2181 0.5225 0.033 Uiso calc R 1 . . H
    C5 0.7884(5) -0.0333(14) 0.4778(6) 0.0298(19) Uani d . 1 . . C
    C6 0.8452(6) -0.1569(17) 0.4592(7) 0.040(2) Uani d . 1 . . C
    H6 0.8393 -0.2835 0.4685 0.047 Uiso calc R 1 . . H
    C7 0.9092(7) -0.094(2) 0.4277(8) 0.046(3) Uani d . 1 . . C
    H7 0.9469 -0.1780 0.4143 0.056 Uiso calc R 1 . . H
    C8 0.9193(6) 0.093(2) 0.4150(8) 0.046(3) Uani d . 1 . . C
    H8 0.9648 0.1356 0.3956 0.055 Uiso calc R 1 . . H
    C9 0.8635(6) 0.2153(18) 0.4308(7) 0.038(2) Uani d . 1 . . C
    H9 0.8701 0.3414 0.4207 0.046 Uiso calc R 1 . . H
    C10 0.7966(5) 0.1548(15) 0.4617(6) 0.0290(19) Uani d . 1 . . C
    C1A 0.2826(5) 0.6092(13) 0.2772(6) 0.0237(17) Uani d . 1 . . C
    H1A 0.3161 0.5062 0.2784 0.028 Uiso calc R 1 . . H
    C2A 0.3089(5) 0.7748(12) 0.2562(5) 0.0226(16) Uani d . 1 . . C
    C21A 0.3899(5) 0.7946(11) 0.2377(5) 0.0202(16) Uani d . 1 . . C
    O21A 0.4349(4) 0.6537(8) 0.2427(4) 0.0228(12) Uani d . 1 . . O
    O22A 0.4129(4) 0.9514(8) 0.2189(4) 0.0263(13) Uani d . 1 . . O
    C3A 0.2585(5) 0.9301(13) 0.2533(7) 0.0276(18) Uani d . 1 . . C
    O3A 0.2797(4) 1.0989(10) 0.2304(6) 0.0382(17) Uani d . 1 . . O
    H3A 0.3262 1.0956 0.2216 0.057 Uiso d R 1 . . H
    C4A 0.1847(5) 0.9118(13) 0.2743(7) 0.031(2) Uani d . 1 . . C
    H4A 0.1518 1.0159 0.2732 0.037 Uiso calc R 1 . . H
    C5A 0.1578(5) 0.7426(13) 0.2970(6) 0.0273(18) Uani d . 1 . . C
    C6A 0.0817(6) 0.7196(15) 0.3179(7) 0.035(2) Uani d . 1 . . C
    H6A 0.0482 0.8220 0.3187 0.042 Uiso calc R 1 . . H
    C7A 0.0565(6) 0.5488(17) 0.3370(8) 0.042(3) Uani d . 1 . . C
    H7A 0.0054 0.5345 0.3498 0.050 Uiso calc R 1 . . H
    C8A 0.1050(6) 0.3975(15) 0.3379(8) 0.037(2) Uani d . 1 . . C
    H8A 0.0870 0.2814 0.3523 0.044 Uiso calc R 1 . . H
    C9A 0.1781(6) 0.4140(14) 0.3182(7) 0.034(2) Uani d . 1 . . C
    H9A 0.2103 0.3090 0.3184 0.040 Uiso calc R 1 . . H
    C10A 0.2066(5) 0.5861(12) 0.2973(7) 0.0256(16) Uani d . 1 . . C
_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 O22 3_666 2.109(6) y
    Mn1 O2W . 2.159(6) y
    Mn1 O21 . 2.163(6) y
    Mn1 O22A 2_645 2.170(6) y
    Mn1 O1W . 2.198(7) y
    Mn1 O21A . 2.246(6) y
    O1W H1WA . 0.8400 ?
    O1W H1WB . 0.8399 ?
    O2W H2WA . 0.8399 ?
    O2W H2WB . 0.8400 ?
    C1 C2 . 1.370(12) ?
    C1 C10 . 1.421(13) ?
    C1 H1 . 0.9500 ?
    C2 C3 . 1.424(12) ?
    C2 C21 . 1.510(12) ?
    C21 O21 . 1.258(11) ?
    C21 O22 . 1.269(11) ?
    O22 Mn1 3_666 2.109(6) ?
    C3 O3 . 1.356(11) ?
    C3 C4 . 1.375(12) ?
    O3 H3 . 0.8400 ?
    C4 C5 . 1.421(13) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.409(13) ?
    C5 C10 . 1.417(15) ?
    C6 C7 . 1.378(17) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.41(2) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.373(16) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.411(13) ?
    C9 H9 . 0.9500 ?
    C1A C2A . 1.361(13) ?
    C1A C10A . 1.419(12) ?
    C1A H1A . 0.9500 ?
    C2A C3A . 1.429(12) ?
    C2A C21A . 1.492(11) ?
    C21A O22A . 1.272(10) ?
    C21A O21A . 1.287(10) ?
    O22A Mn1 2_655 2.170(6) ?
    C3A O3A . 1.361(12) ?
    C3A C4A . 1.385(13) ?
    O3A H3A . 0.8429 ?
    C4A C5A . 1.397(13) ?
    C4A H4A . 0.9500 ?
    C5A C10A . 1.425(12) ?
    C5A C6A . 1.428(12) ?
    C6A C7A . 1.379(16) ?
    C6A H6A . 0.9500 ?
    C7A C8A . 1.390(16) ?
    C7A H7A . 0.9500 ?
    C8A C9A . 1.363(14) ?
    C8A H8A . 0.9500 ?
    C9A C10A . 1.418(13) ?
    C9A H9A . 0.9500 ?
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
    O22 Mn1 O2W 3_666 . 98.8(2) ?
    O22 Mn1 O21 3_666 . 95.2(3) ?
    O2W Mn1 O21 . . 95.7(3) ?
    O22 Mn1 O22A 3_666 2_645 172.4(3) ?
    O2W Mn1 O22A . 2_645 83.5(2) ?
    O21 Mn1 O22A . 2_645 91.8(3) ?
    O22 Mn1 O1W 3_666 . 92.4(3) ?
    O2W Mn1 O1W . . 167.4(3) ?
    O21 Mn1 O1W . . 89.0(2) ?
    O22A Mn1 O1W 2_645 . 84.7(3) ?
    O22 Mn1 O21A 3_666 . 88.3(2) ?
    O2W Mn1 O21A . . 88.6(2) ?
    O21 Mn1 O21A . . 174.0(2) ?
    O22A Mn1 O21A 2_645 . 84.5(2) ?
    O1W Mn1 O21A . . 85.9(2) ?
    Mn1 O1W H1WA . . 140.5 ?
    Mn1 O1W H1WB . . 109.6 ?
    H1WA O1W H1WB . . 93.3 ?
    Mn1 O2W H2WA . . 94.3 ?
    Mn1 O2W H2WB . . 146.4 ?
    H2WA O2W H2WB . . 109.3 ?
    C2 C1 C10 . . 121.6(9) ?
    C2 C1 H1 . . 119.2 ?
    C10 C1 H1 . . 119.2 ?
    C1 C2 C3 . . 119.5(8) ?
    C1 C2 C21 . . 120.2(8) ?
    C3 C2 C21 . . 120.3(8) ?
    O21 C21 O22 . . 124.4(8) ?
    O21 C21 C2 . . 118.6(8) ?
    O22 C21 C2 . . 116.9(8) ?
    C21 O21 Mn1 . . 120.9(6) ?
    C21 O22 Mn1 . 3_666 132.9(6) ?
    O3 C3 C4 . . 118.9(8) ?
    O3 C3 C2 . . 121.1(8) ?
    C4 C3 C2 . . 120.0(8) ?
    C3 O3 H3 . . 109.4 ?
    C3 C4 C5 . . 121.2(9) ?
    C3 C4 H4 . . 119.4 ?
    C5 C4 H4 . . 119.4 ?
    C6 C5 C10 . . 119.5(10) ?
    C6 C5 C4 . . 121.8(10) ?
    C10 C5 C4 . . 118.7(8) ?
    C7 C6 C5 . . 120.0(12) ?
    C7 C6 H6 . . 120.0 ?
    C5 C6 H6 . . 120.0 ?
    C6 C7 C8 . . 120.6(11) ?
    C6 C7 H7 . . 119.7 ?
    C8 C7 H7 . . 119.7 ?
    C9 C8 C7 . . 120.2(11) ?
    C9 C8 H8 . . 119.9 ?
    C7 C8 H8 . . 119.9 ?
    C8 C9 C10 . . 120.5(12) ?
    C8 C9 H9 . . 119.7 ?
    C10 C9 H9 . . 119.7 ?
    C5 C10 C1 . . 118.8(9) ?
    C5 C10 C9 . . 119.1(9) ?
    C1 C10 C9 . . 122.0(10) ?
    C2A C1A C10A . . 121.8(8) ?
    C2A C1A H1A . . 119.1 ?
    C10A C1A H1A . . 119.1 ?
    C1A C2A C3A . . 119.4(8) ?
    C1A C2A C21A . . 120.3(8) ?
    C3A C2A C21A . . 120.3(8) ?
    O22A C21A O21A . . 121.9(7) ?
    O22A C21A C2A . . 118.8(7) ?
    O21A C21A C2A . . 119.3(7) ?
    C21A O21A Mn1 . . 122.5(5) ?
    C21A O22A Mn1 . 2_655 138.4(6) ?
    O3A C3A C4A . . 117.3(8) ?
    O3A C3A C2A . . 122.8(8) ?
    C4A C3A C2A . . 119.9(9) ?
    C3A O3A H3A . . 109.4 ?
    C3A C4A C5A . . 120.9(9) ?
    C3A C4A H4A . . 119.5 ?
    C5A C4A H4A . . 119.5 ?
    C4A C5A C10A . . 119.5(8) ?
    C4A C5A C6A . . 122.1(9) ?
    C10A C5A C6A . . 118.3(9) ?
    C7A C6A C5A . . 120.1(10) ?
    C7A C6A H6A . . 119.9 ?
    C5A C6A H6A . . 119.9 ?
    C6A C7A C8A . . 120.9(9) ?
    C6A C7A H7A . . 119.5 ?
    C8A C7A H7A . . 119.5 ?
    C9A C8A C7A . . 120.7(10) ?
    C9A C8A H8A . . 119.7 ?
    C7A C8A H8A . . 119.7 ?
    C8A C9A C10A . . 120.7(10) ?
    C8A C9A H9A . . 119.6 ?
    C10A C9A H9A . . 119.6 ?
    C5A C10A C9A . . 119.2(8) ?
    C5A C10A C1A . . 118.3(8) ?
    C9A C10A C1A . . 122.5(8) ?
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
    C10 C1 C2 C3 . . . . 0.8(13) ?
    C10 C1 C2 C21 . . . . -179.5(8) ?
    C1 C2 C21 O21 . . . . 14.7(12) ?
    C3 C2 C21 O21 . . . . -165.5(8) ?
    C1 C2 C21 O22 . . . . -167.2(8) ?
    C3 C2 C21 O22 . . . . 12.6(12) ?
    O22 C21 O21 Mn1 . . . . -72.0(10) ?
    C2 C21 O21 Mn1 . . . . 106.0(8) ?
    O22 Mn1 O21 C21 3_666 . . . 98.1(7) ?
    O2W Mn1 O21 C21 . . . . -1.3(7) ?
    O22A Mn1 O21 C21 2_645 . . . -84.9(7) ?
    O1W Mn1 O21 C21 . . . . -169.5(7) ?
    O21 C21 O22 Mn1 . . . 3_666 -24.2(13) ?
    C2 C21 O22 Mn1 . . . 3_666 157.8(6) ?
    C1 C2 C3 O3 . . . . 178.6(8) ?
    C21 C2 C3 O3 . . . . -1.2(12) ?
    C1 C2 C3 C4 . . . . -3.4(13) ?
    C21 C2 C3 C4 . . . . 176.8(8) ?
    O3 C3 C4 C5 . . . . -179.2(8) ?
    C2 C3 C4 C5 . . . . 2.7(14) ?
    C3 C4 C5 C6 . . . . -178.1(9) ?
    C3 C4 C5 C10 . . . . 0.6(14) ?
    C10 C5 C6 C7 . . . . 1.6(15) ?
    C4 C5 C6 C7 . . . . -179.7(10) ?
    C5 C6 C7 C8 . . . . 1.0(18) ?
    C6 C7 C8 C9 . . . . -2.6(19) ?
    C7 C8 C9 C10 . . . . 1.5(17) ?
    C6 C5 C10 C1 . . . . 175.6(9) ?
    C4 C5 C10 C1 . . . . -3.2(13) ?
    C6 C5 C10 C9 . . . . -2.7(14) ?
    C4 C5 C10 C9 . . . . 178.5(9) ?
    C2 C1 C10 C5 . . . . 2.5(13) ?
    C2 C1 C10 C9 . . . . -179.2(9) ?
    C8 C9 C10 C5 . . . . 1.1(15) ?
    C8 C9 C10 C1 . . . . -177.1(10) ?
    C10A C1A C2A C3A . . . . -0.7(14) ?
    C10A C1A C2A C21A . . . . 178.4(8) ?
    C1A C2A C21A O22A . . . . -179.6(8) ?
    C3A C2A C21A O22A . . . . -0.4(12) ?
    C1A C2A C21A O21A . . . . -0.7(12) ?
    C3A C2A C21A O21A . . . . 178.4(8) ?
    O22A C21A O21A Mn1 . . . . 89.2(9) ?
    C2A C21A O21A Mn1 . . . . -89.6(8) ?
    O22 Mn1 O21A C21A 3_666 . . . 25.1(6) ?
    O2W Mn1 O21A C21A . . . . 123.9(6) ?
    O22A Mn1 O21A C21A 2_645 . . . -152.5(6) ?
    O1W Mn1 O21A C21A . . . . -67.5(6) ?
    O21A C21A O22A Mn1 . . . 2_655 38.7(14) ?
    C2A C21A O22A Mn1 . . . 2_655 -142.5(7) ?
    C1A C2A C3A O3A . . . . -178.0(9) ?
    C21A C2A C3A O3A . . . . 2.8(14) ?
    C1A C2A C3A C4A . . . . 1.9(14) ?
    C21A C2A C3A C4A . . . . -177.2(9) ?
    O3A C3A C4A C5A . . . . 178.9(9) ?
    C2A C3A C4A C5A . . . . -1.0(15) ?
    C3A C4A C5A C10A . . . . -1.0(15) ?
    C3A C4A C5A C6A . . . . -179.3(9) ?
    C4A C5A C6A C7A . . . . 177.8(10) ?
    C10A C5A C6A C7A . . . . -0.6(15) ?
    C5A C6A C7A C8A . . . . 1.2(18) ?
    C6A C7A C8A C9A . . . . -1.2(19) ?
    C7A C8A C9A C10A . . . . 0.6(17) ?
    C4A C5A C10A C9A . . . . -178.3(9) ?
    C6A C5A C10A C9A . . . . 0.1(14) ?
    C4A C5A C10A C1A . . . . 2.1(14) ?
    C6A C5A C10A C1A . . . . -179.5(9) ?
    C8A C9A C10A C5A . . . . -0.1(16) ?
    C8A C9A C10A C1A . . . . 179.5(10) ?
    C2A C1A C10A C5A . . . . -1.2(14) ?
    C2A C1A C10A C9A . . . . 179.2(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
    O3 H3 O22 . 0.84 1.78 2.533(9) 148
    O3A H3A O22A . 0.84 1.84 2.582(9) 146
    O1W H1WA O21A 2_655 0.84 2.01 2.846(9) 180
    O1W H1WB O3A 2_645 0.84 2.56 3.351(10) 157
    O2W H2WA O21A 2_645 0.84 1.99 2.834(9) 180
    O2W H2WB O3 3_656 0.84 1.91 2.751(9) 180
data_II
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
tetraaquabis(1-hydroxy-2-naphthoato)manganese(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H22 Mn O10'
_chemical_formula_sum     'C22 H22 Mn O10'
_chemical_formula_iupac     '[Mn (C11 H7 O3)2 (H2 O)4]'
_chemical_formula_weight     501.34
_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     6.8188(5)
_cell_length_b     5.2121(3)
_cell_length_c     29.639(3)
_cell_angle_alpha     90.00
_cell_angle_beta     94.917(7)
_cell_angle_gamma     90.00
_cell_volume     1049.51(13)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25353
_cell_measurement_theta_min     2.6
_cell_measurement_theta_max     28.2
_cell_measurement_temperature     173(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     'light brown'
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     1.586
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     518
_exptl_absorpt_coefficient_mu     0.688
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(MULABS; Spek, 1990; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.8413
_exptl_absorpt_correction_T_max     0.9159
_exptl_special_details
;No standard reflections measured
;
_diffrn_ambient_temperature     173(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     'Stoe IPDS II two-circle'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     22886
_diffrn_reflns_av_R_equivalents     0.0615
_diffrn_reflns_av_sigmaI/netI     0.0266
_diffrn_reflns_theta_min     2.76
_diffrn_reflns_theta_max     28.24
_diffrn_reflns_theta_full     28.24
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -39
_diffrn_reflns_limit_l_max     39
_diffrn_standards_number     0
_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     2576
_reflns_number_gt     2158
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0489
_refine_ls_R_factor_gt     0.0432
_refine_ls_wR_factor_gt     0.1114
_refine_ls_wR_factor_ref     0.1131
_refine_ls_goodness_of_fit_ref     1.107
_refine_ls_restrained_S_all     1.107
_refine_ls_number_reflns     2576
_refine_ls_number_parameters     171
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w = 1/[σ²(Fo²)+(0.0366P)²+1.434P] 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     0.382
_refine_diff_density_min     -0.309
_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     'X-AREA (Stoe & Cie, 2001)'
_computing_cell_refinement     'X-AREA'
_computing_data_reduction     'X-AREA'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material     'SHELXL97 and PLATON (Spek, 2003)'
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
    Mn1 0.0000 1.0000 0.5000 0.02768(15) Uani d S 1 . . Mn
    O1W 0.2138(3) 1.3077(4) 0.50283(7) 0.0373(4) Uani d . 1 . . O
    H1A 0.317(7) 1.250(10) 0.5177(14) 0.081(14) Uiso d . 1 . . H
    H1B 0.233(5) 1.440(8) 0.4895(12) 0.055(11) Uiso d . 1 . . H
    O2W 0.1855(3) 0.7823(4) 0.45438(6) 0.0307(4) Uani d . 1 . . O
    H2A 0.276(6) 0.838(7) 0.4468(11) 0.047(10) Uiso d . 1 . . H
    H2B 0.132(5) 0.752(7) 0.4305(11) 0.041(9) Uiso d . 1 . . H
    C1 0.2719(3) 0.4782(5) 0.62196(8) 0.0283(5) Uani d . 1 . . C
    O1 0.0781(2) 0.4873(4) 0.60730(6) 0.0333(4) Uani d . 1 . . O
    H1 0.070(5) 0.621(8) 0.5850(12) 0.056(10) Uiso d . 1 . . H
    C2 0.4078(3) 0.6472(5) 0.60601(7) 0.0277(5) Uani d . 1 . . C
    C21 0.3459(3) 0.8458(5) 0.57165(8) 0.0284(5) Uani d . 1 . . C
    O21 0.1599(2) 0.8499(4) 0.55818(6) 0.0324(4) Uani d . 1 . . O
    O22 0.4646(2) 0.9986(4) 0.55685(6) 0.0366(4) Uani d . 1 . . O
    C3 0.6077(3) 0.6301(5) 0.62380(8) 0.0319(5) Uani d . 1 . . C
    H3 0.7020 0.7434 0.6129 0.038 Uiso calc R 1 . . H
    C4 0.6667(4) 0.4536(5) 0.65627(8) 0.0345(5) Uani d . 1 . . C
    H4 0.8010 0.4468 0.6677 0.041 Uiso calc R 1 . . H
    C5 0.5300(4) 0.2807(5) 0.67305(8) 0.0328(5) Uani d . 1 . . C
    C6 0.5842(4) 0.0955(6) 0.70697(9) 0.0392(6) Uani d . 1 . . C
    H6 0.7170 0.0866 0.7194 0.047 Uiso calc R 1 . . H
    C7 0.4491(5) -0.0699(6) 0.72196(9) 0.0419(6) Uani d . 1 . . C
    H7 0.4888 -0.1921 0.7447 0.050 Uiso calc R 1 . . H
    C8 0.2518(4) -0.0610(5) 0.70410(9) 0.0399(6) Uani d . 1 . . C
    H8 0.1590 -0.1777 0.7147 0.048 Uiso calc R 1 . . H
    C9 0.1925(4) 0.1153(5) 0.67144(8) 0.0342(5) Uani d . 1 . . C
    H9 0.0589 0.1198 0.6594 0.041 Uiso calc R 1 . . H
    C10 0.3294(4) 0.2910(5) 0.65551(8) 0.0301(5) Uani d . 1 . . C
_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 O21 3_576 2.1100(16) ?
    Mn1 O21 . 2.1100(16) y
    Mn1 O1W 3_576 2.1639(19) ?
    Mn1 O1W . 2.1639(19) y
    Mn1 O2W . 2.2381(18) y
    Mn1 O2W 3_576 2.2381(18) ?
    O1W H1A . 0.85(5) ?
    O1W H1B . 0.81(4) ?
    O2W H2A . 0.74(4) ?
    O2W H2B . 0.78(3) ?
    C1 O1 . 1.356(3) ?
    C1 C2 . 1.391(3) ?
    C1 C10 . 1.424(3) ?
    O1 H1 . 0.96(4) ?
    C2 C3 . 1.421(3) ?
    C2 C21 . 1.488(3) ?
    C21 O22 . 1.242(3) ?
    C21 O21 . 1.297(3) ?
    C3 C4 . 1.367(4) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.417(4) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.419(4) ?
    C5 C10 . 1.422(3) ?
    C6 C7 . 1.364(4) ?
    C6 H6 . 0.9500 ?
    C7 C8 . 1.404(4) ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.371(4) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.417(4) ?
    C9 H9 . 0.9500 ?
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
    O21 Mn1 O21 3_576 . 180.00(6) ?
    O21 Mn1 O1W 3_576 3_576 86.78(7) ?
    O21 Mn1 O1W . 3_576 93.22(7) ?
    O21 Mn1 O1W 3_576 . 93.22(7) ?
    O21 Mn1 O1W . . 86.78(7) ?
    O1W Mn1 O1W 3_576 . 180.00(7) ?
    O21 Mn1 O2W 3_576 . 88.48(7) ?
    O21 Mn1 O2W . . 91.52(7) ?
    O1W Mn1 O2W 3_576 . 90.85(7) ?
    O1W Mn1 O2W . . 89.15(7) ?
    O21 Mn1 O2W 3_576 3_576 91.52(7) ?
    O21 Mn1 O2W . 3_576 88.48(7) ?
    O1W Mn1 O2W 3_576 3_576 89.15(7) ?
    O1W Mn1 O2W . 3_576 90.85(7) ?
    O2W Mn1 O2W . 3_576 179.9990(10)
                                   ?
    Mn1 O1W H1A . . 107(3) ?
    Mn1 O1W H1B . . 138(3) ?
    H1A O1W H1B . . 113(4) ?
    Mn1 O2W H2A . . 121(3) ?
    Mn1 O2W H2B . . 114(2) ?
    H2A O2W H2B . . 98(3) ?
    O1 C1 C2 . . 121.9(2) ?
    O1 C1 C10 . . 116.7(2) ?
    C2 C1 C10 . . 121.3(2) ?
    C1 O1 H1 . . 104(2) ?
    C1 C2 C3 . . 118.7(2) ?
    C1 C2 C21 . . 121.0(2) ?
    C3 C2 C21 . . 120.3(2) ?
    O22 C21 O21 . . 122.1(2) ?
    O22 C21 C2 . . 122.2(2) ?
    O21 C21 C2 . . 115.8(2) ?
    C21 O21 Mn1 . . 132.91(15) ?
    C4 C3 C2 . . 121.2(2) ?
    C4 C3 H3 . . 119.4 ?
    C2 C3 H3 . . 119.4 ?
    C3 C4 C5 . . 120.8(2) ?
    C3 C4 H4 . . 119.6 ?
    C5 C4 H4 . . 119.6 ?
    C4 C5 C6 . . 122.8(2) ?
    C4 C5 C10 . . 119.3(2) ?
    C6 C5 C10 . . 117.9(2) ?
    C7 C6 C5 . . 121.2(3) ?
    C7 C6 H6 . . 119.4 ?
    C5 C6 H6 . . 119.4 ?
    C6 C7 C8 . . 120.6(2) ?
    C6 C7 H7 . . 119.7 ?
    C8 C7 H7 . . 119.7 ?
    C9 C8 C7 . . 120.2(3) ?
    C9 C8 H8 . . 119.9 ?
    C7 C8 H8 . . 119.9 ?
    C8 C9 C10 . . 120.4(3) ?
    C8 C9 H9 . . 119.8 ?
    C10 C9 H9 . . 119.8 ?
    C9 C10 C5 . . 119.6(2) ?
    C9 C10 C1 . . 121.7(2) ?
    C5 C10 C1 . . 118.7(2) ?
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 C1 C2 C3 . . . . 178.5(2) ?
    C10 C1 C2 C3 . . . . 0.1(3) ?
    O1 C1 C2 C21 . . . . -0.4(4) ?
    C10 C1 C2 C21 . . . . -178.7(2) ?
    C1 C2 C21 O22 . . . . -179.9(2) ?
    C3 C2 C21 O22 . . . . 1.3(4) ?
    C1 C2 C21 O21 . . . . 0.3(3) ?
    C3 C2 C21 O21 . . . . -178.6(2) ?
    O22 C21 O21 Mn1 . . . . 20.7(4) ?
    C2 C21 O21 Mn1 . . . . -159.52(16) ?
    O1W Mn1 O21 C21 3_576 . . . 145.1(2) ?
    O1W Mn1 O21 C21 . . . . -34.9(2) ?
    O2W Mn1 O21 C21 . . . . 54.1(2) ?
    O2W Mn1 O21 C21 3_576 . . . -125.9(2) ?
    C1 C2 C3 C4 . . . . -0.6(4) ?
    C21 C2 C3 C4 . . . . 178.2(2) ?
    C2 C3 C4 C5 . . . . 0.4(4) ?
    C3 C4 C5 C6 . . . . -179.5(3) ?
    C3 C4 C5 C10 . . . . 0.4(4) ?
    C4 C5 C6 C7 . . . . -179.3(3) ?
    C10 C5 C6 C7 . . . . 0.8(4) ?
    C5 C6 C7 C8 . . . . 0.0(4) ?
    C6 C7 C8 C9 . . . . -0.3(4) ?
    C7 C8 C9 C10 . . . . -0.3(4) ?
    C8 C9 C10 C5 . . . . 1.1(4) ?
    C8 C9 C10 C1 . . . . -179.3(2) ?
    C4 C5 C10 C9 . . . . 178.7(2) ?
    C6 C5 C10 C9 . . . . -1.3(4) ?
    C4 C5 C10 C1 . . . . -0.9(3) ?
    C6 C5 C10 C1 . . . . 179.0(2) ?
    O1 C1 C10 C9 . . . . 2.6(3) ?
    C2 C1 C10 C9 . . . . -179.0(2) ?
    O1 C1 C10 C5 . . . . -177.8(2) ?
    C2 C1 C10 C5 . . . . 0.7(3) ?
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
    O1 H1 O21 . 0.96(4) 1.59(4) 2.478(3) 153(3)
    O1W H1A O22 . 0.85(5) 1.97(5) 2.760(3) 154(4)
    O1W H1B O2W 1_565 0.81(4) 2.08(4) 2.859(3) 162(4)
    O2W H2A O22 3_676 0.74(4) 1.97(4) 2.691(3) 165(4)
    O2W H2B O1 3_566 0.78(3) 2.14(4) 2.826(3) 146(3)
data_global
_journal_date_recd_electronic     2004-07-07
_journal_date_accepted     2005-05-17
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2005
_journal_volume     61
_journal_issue      7
_journal_page_first     m361
_journal_page_last     m364
_journal_paper_category     FM
_publ_contact_author_name     'Dr Martin U. Schmidt'
_publ_contact_author_address
;
Institut fur Anorganische und Analytische Chemie
J. W. Goethe-Universitat
Marie-Curie-Str. 11
60439 Frankfurt/Main
Germany
;
_publ_contact_author_email     m.schmidt@chemie.uni-frankfurt.de
_publ_contact_author_fax     '49 69 798 29235'
_publ_contact_author_phone     '49 69 798 29171'
_publ_section_title
;
Structures and magnetic properties of two double-layer structures built from
hydroxynaphthoic acids and manganese
;
loop_
    _publ_author_name
    _publ_author_address
    'Schmidt, Martin U.'
;
Institut für Anorganische und Analytische Chemie
J. W. Goethe-Universität Frankfurt
FOR 412
Marie-Curie-Straße 11
60439 Frankfurt am Main
Germany
;
    'Alig, Edith'
;
Institut für Anorganische und Analytische Chemie
J. W. Goethe-Universität Frankfurt
FOR 412
Marie-Curie-Straße 11
60439 Frankfurt am Main
Germany
;
    'Fink, Lothar'
;
Institut für Anorganische und Analytische Chemie
J. W. Goethe-Universität Frankfurt
FOR 412
Marie-Curie-Straße 11
60439 Frankfurt am Main
Germany
;
    'Bolte, Michael'
;
Institut für Anorganische und Analytische Chemie
J. W. Goethe-Universität Frankfurt
FOR 412
Marie-Curie-Straße 11
60439 Frankfurt am Main
Germany
;
    'Panisch, Robin'
;
Institut für Anorganische und Analytische Chemie
J. W. Goethe-Universität Frankfurt
FOR 412
Marie-Curie-Straße 11
60439 Frankfurt am Main
Germany
;
    'Pashchenko, Volodymyr'
;
Physikalisches Institut
J. W. Goethe-Universität Frankfurt
FOR 412
Max-von-Laue-Straße 1
60438 Frankfurt am Main
Germany
;
    'Wolf, Bernd'
;
Physikalisches Institut
J. W. Goethe-Universität Frankfurt
FOR 412
Max-von-Laue-Straße 1
60438 Frankfurt am Main
Germany
;
    'Lang, Michael'
;
Physikalisches Institut
J. W. Goethe-Universität Frankfurt
FOR 412
Max-von-Laue-Straße 1
60438 Frankfurt am Main
Germany
;
