##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica 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.                                       #
#                                                                            #
# 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
;
Hexaaquamagnesium(ii) (2,5-furandicarboxylate)
;
_chemical_name_common     'Magnesium FDA'
_chemical_formula_moiety     'H12 Mg O6 2+, C6 H2 O5 2-'
_chemical_formula_sum     'C6 H14 Mg O11'
_chemical_formula_iupac     '[Mg (O H2)6](C6 H2 O5)'
_chemical_formula_weight     286.48
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y-1/2, z-1/2'
_cell_length_a     6.6577(17)
_cell_length_b     18.1234(3)
_cell_length_c     18.579(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2241.8(6)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     34835
_cell_measurement_theta_min     2.19
_cell_measurement_theta_max     37.79
_cell_measurement_temperature     122.0(10)
_exptl_crystal_description     'Plate'
_exptl_crystal_colour     'Colourless'
_exptl_crystal_size_max     0.307
_exptl_crystal_size_mid     0.229
_exptl_crystal_size_min     0.067
_exptl_crystal_density_diffrn     1.698
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1200
_exptl_absorpt_coefficient_mu     0.214
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details     '(Coppens, 1970)'
_exptl_absorpt_correction_T_min     0.936
_exptl_absorpt_correction_T_max     0.986
_exptl_special_details     ?
_diffrn_ambient_temperature     122(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     'Nonius KappaCCD'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_reflns_number     107023
_diffrn_reflns_av_R_equivalents     0.0820
_diffrn_reflns_av_sigmaI/netI     0.0397
_diffrn_reflns_theta_min     2.19
_diffrn_reflns_theta_max     37.79
_diffrn_reflns_theta_full     37.79
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -30
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -31
_diffrn_reflns_limit_l_max     31
_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     5972
_reflns_number_gt     4551
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0574
_refine_ls_R_factor_gt     0.0354
_refine_ls_wR_factor_gt     0.0824
_refine_ls_wR_factor_ref     0.0917
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_restrained_S_all     1.060
_refine_ls_number_reflns     5972
_refine_ls_number_parameters     199
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0373P)²+0.7075P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.630
_refine_diff_density_min     -0.394
_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'
    'Mg' 'Mg' 0.0486 0.0363
                         '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     'COLLECT (Nonius, 1999)'
_computing_cell_refinement     'COLLECT (Nonius, 1999)'
_computing_data_reduction     'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
          'SHELXL97 (Sheldrick, 2008) and OLEX2 (Dolomanov et al., 2009)'
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
    Mg Mg1 0.08740(4) 0.153863(15) 0.415313(14) 0.00840(6) Uani d . 1 1 . .
    O O1 0.08761(10) 0.06538(3) 0.34841(3) 0.01304(11) Uani d D 1 1 . .
    H H1A 0.0633(19) 0.0210(6) 0.3572(7) 0.016 Uiso d D 1 1 . .
    H H1B 0.0823(19) 0.0688(7) 0.3029(6) 0.016 Uiso d D 1 1 . .
    O O2 0.10729(10) 0.24404(3) 0.48344(3) 0.01243(11) Uani d D 1 1 . .
    H H2A 0.097(2) 0.2276(7) 0.5264(6) 0.015 Uiso d D 1 1 . .
    H H2B 0.1884(19) 0.2809(7) 0.4858(7) 0.015 Uiso d D 1 1 . .
    O O3 -0.15370(9) 0.12244(3) 0.48213(3) 0.01103(10) Uani d D 1 1 . .
    H H3A -0.2385(18) 0.0946(6) 0.4636(6) 0.013 Uiso d D 1 1 . .
    H H3B -0.1111(19) 0.1018(7) 0.5204(6) 0.013 Uiso d D 1 1 . .
    O O4 0.32049(9) 0.18971(3) 0.35173(3) 0.01233(11) Uani d D 1 1 . .
    H H4A 0.3930(18) 0.2269(7) 0.3588(7) 0.015 Uiso d D 1 1 . .
    H H4B 0.3929(19) 0.1561(7) 0.3360(7) 0.015 Uiso d D 1 1 . .
    O O5 0.27399(10) 0.09377(4) 0.48307(3) 0.01549(12) Uani d D 1 1 . .
    H H5A 0.244(2) 0.0751(7) 0.5209(6) 0.019 Uiso d D 1 1 . .
    H H5B 0.3753(19) 0.0711(7) 0.4670(7) 0.019 Uiso d D 1 1 . .
    O O6 -0.13612(9) 0.19410(3) 0.34671(3) 0.01196(10) Uani d D 1 1 . .
    H H6A -0.2088(19) 0.1598(6) 0.3345(6) 0.014 Uiso d D 1 1 . .
    H H6B -0.2038(19) 0.2319(6) 0.3524(7) 0.014 Uiso d D 1 1 . .
    O O11 0.01048(9) -0.04770(3) 0.25621(3) 0.00899(10) Uani d . 1 1 . .
    O O12 0.09522(9) 0.08005(3) 0.19312(3) 0.01174(10) Uani d . 1 1 . .
    O O13 0.09398(9) 0.02701(3) 0.08340(3) 0.01187(10) Uani d . 1 1 . .
    O O14 -0.01172(9) -0.07630(3) 0.39458(3) 0.01118(10) Uani d . 1 1 . .
    O O15 -0.07711(9) -0.19615(3) 0.37582(3) 0.01119(10) Uani d . 1 1 . .
    C C1 0.07362(11) 0.02589(4) 0.15085(4) 0.00913(12) Uani d . 1 1 . .
    C C2 0.01777(11) -0.04610(4) 0.18321(4) 0.00875(12) Uani d . 1 1 . .
    C C3 -0.03056(12) -0.11393(4) 0.15587(4) 0.01021(12) Uani d . 1 1 . .
    H H3 -0.0367 -0.1274 0.1065 0.012 Uiso calc R 1 1 . .
    C C4 -0.06995(12) -0.16039(4) 0.21632(4) 0.00970(12) Uani d . 1 1 . .
    H H4 -0.1082 -0.2109 0.2153 0.012 Uiso calc R 1 1 . .
    C C5 -0.04146(11) -0.11743(4) 0.27593(4) 0.00836(11) Uani d . 1 1 . .
    C C6 -0.04484(11) -0.13071(4) 0.35420(4) 0.00842(12) Uani 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
    Mg1 O1 . 2.0289(7) ?
    Mg1 O2 . 2.0715(7) ?
    Mg1 O3 . 2.1077(7) ?
    Mg1 O4 . 2.0556(7) ?
    Mg1 O5 . 2.0770(7) ?
    Mg1 O6 . 2.0907(7) ?
    O1 H1A . 0.836(11) ?
    O1 H1B . 0.849(12) ?
    O2 H2A . 0.855(11) ?
    O2 H2B . 0.860(11) ?
    O3 H3A . 0.832(11) ?
    O3 H3B . 0.852(11) ?
    O4 H4A . 0.839(11) ?
    O4 H4B . 0.831(11) ?
    O5 H5A . 0.806(11) ?
    O5 H5B . 0.845(12) ?
    O6 H6A . 0.819(11) ?
    O6 H6B . 0.826(11) ?
    C2 O11 . 1.3573(9) ?
    C5 O11 . 1.3605(9) ?
    C1 O12 . 1.2653(9) ?
    C1 O13 . 1.2607(9) ?
    C6 O14 . 1.2583(9) ?
    C6 O15 . 1.2705(9) ?
    C1 C2 . 1.4838(10) ?
    C2 C3 . 1.3685(10) ?
    C3 C4 . 1.4280(11) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.3669(10) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.4741(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
    O1 Mg1 O4 . . 84.10(3) ?
    O1 Mg1 O2 . . 176.29(3) ?
    O4 Mg1 O2 . . 93.07(3) ?
    O1 Mg1 O5 . . 87.50(3) ?
    O4 Mg1 O5 . . 93.58(3) ?
    O2 Mg1 O5 . . 90.29(3) ?
    O1 Mg1 O6 . . 84.42(3) ?
    O4 Mg1 O6 . . 94.40(3) ?
    O2 Mg1 O6 . . 98.21(3) ?
    O5 Mg1 O6 . . 167.99(3) ?
    O1 Mg1 O3 . . 98.50(3) ?
    O4 Mg1 O3 . . 177.22(3) ?
    O2 Mg1 O3 . . 84.37(3) ?
    O5 Mg1 O3 . . 87.53(3) ?
    O6 Mg1 O3 . . 84.91(3) ?
    Mg1 O1 H1A . . 129.8(9) ?
    Mg1 O1 H1B . . 123.6(9) ?
    H1A O1 H1B . . 104.9(13) ?
    Mg1 O2 H2A . . 106.9(9) ?
    Mg1 O2 H2B . . 133.1(9) ?
    H2A O2 H2B . . 105.8(12) ?
    Mg1 O3 H3A . . 115.9(8) ?
    Mg1 O3 H3B . . 110.9(9) ?
    H3A O3 H3B . . 107.7(12) ?
    Mg1 O4 H4A . . 126.7(9) ?
    Mg1 O4 H4B . . 114.1(9) ?
    H4A O4 H4B . . 108.1(13) ?
    Mg1 O5 H5A . . 127.0(10) ?
    Mg1 O5 H5B . . 121.3(10) ?
    H5A O5 H5B . . 107.5(13) ?
    Mg1 O6 H6A . . 109.0(9) ?
    Mg1 O6 H6B . . 126.8(9) ?
    H6A O6 H6B . . 110.0(13) ?
    C2 O11 C5 . . 107.35(6) ?
    O13 C1 O12 . . 126.32(7) ?
    O13 C1 C2 . . 116.35(7) ?
    O12 C1 C2 . . 117.33(7) ?
    O11 C2 C3 . . 110.07(6) ?
    O11 C2 C1 . . 115.63(6) ?
    C3 C2 C1 . . 134.30(7) ?
    C2 C3 C4 . . 106.32(6) ?
    C2 C3 H3 . . 126.8 ?
    C4 C3 H3 . . 126.8 ?
    C5 C4 C3 . . 106.01(6) ?
    C5 C4 H4 . . 127.0 ?
    C3 C4 H4 . . 127.0 ?
    O11 C5 C4 . . 110.25(6) ?
    O11 C5 C6 . . 114.91(6) ?
    C4 C5 C6 . . 134.76(7) ?
    O14 C6 O15 . . 124.93(7) ?
    O14 C6 C5 . . 117.23(6) ?
    O15 C6 C5 . . 117.83(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
    Mg1 O1 H1A H1B . . . . 165.0(14) ?
    Mg1 O2 H2A H2B . . . . 146.0(10) ?
    Mg1 O3 H3A H3B . . . . 124.9(11) ?
    Mg1 O4 H4A H4B . . . . 141.2(13) ?
    Mg1 O5 H5A H5B . . . . 156.8(14) ?
    Mg1 O6 H6A H6B . . . . 143.1(11) ?
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 H1A O11 . 0.836(11) 2.280(13) 2.7201(8) 113.2(11)
    O1 H1B O12 . 0.849(12) 2.051(12) 2.8978(9) 175.0(12)
    O1 H1A O14 . 0.836(11) 1.961(12) 2.7869(8) 169.6(13)
    O2 H2A O15 5_556 0.855(11) 1.908(11) 2.7624(9) 176.9(13)
    O2 H2B O3 3_556 0.860(11) 2.128(12) 2.9658(9) 164.5(12)
    O3 H3A O13 6_556 0.832(11) 1.872(11) 2.7011(9) 173.8(13)
    O3 H3B O14 5_556 0.852(11) 1.838(11) 2.6756(9) 167.3(13)
    O4 H4A O15 7_665 0.839(11) 1.884(11) 2.7200(9) 174.4(13)
    O4 H4B O12 6_656 0.831(11) 2.001(12) 2.8267(9) 172.4(13)
    O5 H5A O14 5_556 0.806(11) 2.205(12) 2.8839(9) 142.2(13)
    O5 H5B O13 6_656 0.845(12) 1.906(12) 2.7437(10) 170.9(14)
    O6 H6A O12 6_556 0.819(11) 2.014(11) 2.8318(9) 175.7(13)
    O6 H6B O15 7_565 0.826(11) 2.005(11) 2.8096(9) 164.5(12)
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Hexaaquanickel(ii) (2,5-furandicarboxylate)
;
_chemical_name_common     'Nickel FDA'
_chemical_formula_moiety     'H12 Ni O6 2+, C6 H2 O5 2-'
_chemical_formula_sum     'C6 H14 Ni O11'
_chemical_formula_iupac     '[Ni (O H2)6](C6 H2 O5)'
_chemical_formula_weight     320.88
_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     9.2242(5)
_cell_length_b     18.4255(9)
_cell_length_c     6.5942(8)
_cell_angle_alpha     90.00
_cell_angle_beta     102.066(6)
_cell_angle_gamma     90.00
_cell_volume     1095.99(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     29998
_cell_measurement_theta_min     2.21
_cell_measurement_theta_max     45.10
_cell_measurement_temperature     122.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'green'
_exptl_crystal_size_max     0.461
_exptl_crystal_size_mid     0.244
_exptl_crystal_size_min     0.028
_exptl_crystal_density_diffrn     1.945
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     664
_exptl_absorpt_coefficient_mu     1.827
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details
;
(Gaussian integration; Coppens, 1970)
;
_exptl_absorpt_correction_T_min     0.505
_exptl_absorpt_correction_T_max     0.950
_exptl_special_details     ?
_diffrn_ambient_temperature     122.0(10)
_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     'Nonius KappaCCD'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_reflns_number     68883
_diffrn_reflns_av_R_equivalents     0.0525
_diffrn_reflns_av_sigmaI/netI     0.0334
_diffrn_reflns_theta_min     2.21
_diffrn_reflns_theta_max     45.10
_diffrn_reflns_theta_full     45.10
_diffrn_measured_fraction_theta_max     .999
_diffrn_measured_fraction_theta_full     .999
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     -36
_diffrn_reflns_limit_k_max     36
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_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     9072
_reflns_number_gt     7619
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0411
_refine_ls_R_factor_gt     0.0281
_refine_ls_wR_factor_gt     0.0561
_refine_ls_wR_factor_ref     0.0601
_refine_ls_goodness_of_fit_ref     1.100
_refine_ls_restrained_S_all     1.100
_refine_ls_number_reflns     9072
_refine_ls_number_parameters     199
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0080P)²+0.4828P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.726
_refine_diff_density_min     -0.873
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         '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     'COLLECT (Nonius, 1999)'
_computing_cell_refinement     'COLLECT (Nonius, 1999)'
_computing_data_reduction     'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
          'SHELXL97 (Sheldrick, 2008) and OLEX2 (Dolomanov et al., 2009)'
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
    Ni Ni1 0.191537(9) 0.413277(5) 0.326955(13) 0.00661(2) Uani d . 1 1 . .
    O O1 0.37555(6) 0.35091(3) 0.36385(9) 0.01125(8) Uani d D 1 1 . .
    H H1A 0.4573(13) 0.3617(7) 0.431(2) 0.014 Uiso d D 1 1 . .
    H H1B 0.3730(15) 0.3058(6) 0.376(2) 0.014 Uiso d D 1 1 . .
    O O2 0.00435(6) 0.47761(3) 0.25108(9) 0.01238(8) Uani d D 1 1 . .
    H H2A -0.0667(14) 0.4820(7) 0.313(2) 0.015 Uiso d D 1 1 . .
    H H2B 0.0357(15) 0.5196(6) 0.238(2) 0.015 Uiso d D 1 1 . .
    O O3 0.11800(6) 0.34921(3) 0.06949(8) 0.01087(8) Uani d D 1 1 . .
    H H3A 0.0436(13) 0.3583(7) -0.0180(19) 0.013 Uiso d D 1 1 . .
    H H3B 0.1823(14) 0.3339(7) 0.012(2) 0.013 Uiso d D 1 1 . .
    O O4 0.25782(6) 0.47912(3) 0.58678(8) 0.01039(8) Uani d D 1 1 . .
    H H4A 0.3195(13) 0.4592(7) 0.6829(18) 0.012 Uiso d D 1 1 . .
    H H4B 0.2975(14) 0.5169(6) 0.554(2) 0.012 Uiso d D 1 1 . .
    O O5 0.11680(6) 0.34019(3) 0.51743(8) 0.01028(8) Uani d D 1 1 . .
    H H5A 0.1859(14) 0.3268(7) 0.6121(19) 0.012 Uiso d D 1 1 . .
    H H5B 0.0464(13) 0.3511(7) 0.570(2) 0.012 Uiso d D 1 1 . .
    O O6 0.28678(6) 0.48435(3) 0.15164(8) 0.01110(8) Uani d D 1 1 . .
    H H6A 0.3294(14) 0.5212(7) 0.207(2) 0.013 Uiso d D 1 1 . .
    H H6B 0.3426(14) 0.4663(7) 0.0791(19) 0.013 Uiso d D 1 1 . .
    C C1 0.76421(7) 0.35682(3) 0.63886(9) 0.00744(8) Uani d . 1 1 . .
    O O12 0.65495(6) 0.39796(3) 0.57216(8) 0.00984(8) Uani d . 1 1 . .
    O O13 0.89499(6) 0.37838(3) 0.71385(8) 0.01033(8) Uani d . 1 1 . .
    C C2 0.73699(7) 0.27795(3) 0.62444(9) 0.00751(8) Uani d . 1 1 . .
    O O11 0.59692(5) 0.25824(3) 0.52969(8) 0.00808(7) Uani d . 1 1 . .
    C C3 0.82335(7) 0.21777(4) 0.67803(10) 0.00872(9) Uani d . 1 1 . .
    H H3 0.9247 0.2167 0.7467 0.010 Uiso calc R 1 1 . .
    C C4 0.73011(7) 0.15694(4) 0.60977(10) 0.00905(9) Uani d . 1 1 . .
    H H4 0.7571 0.1072 0.6236 0.011 Uiso calc R 1 1 . .
    C C5 0.59396(7) 0.18460(3) 0.52043(10) 0.00788(8) Uani d . 1 1 . .
    C C6 0.45003(7) 0.15202(4) 0.41850(10) 0.00843(9) Uani d . 1 1 . .
    O O14 0.34214(6) 0.19477(3) 0.35846(8) 0.01080(8) Uani d . 1 1 . .
    O O15 0.44705(6) 0.08383(3) 0.40061(8) 0.01104(8) Uani d . 1 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
    Ni1 0.00602(3) 0.00660(3) 0.00720(3) 0.00026(2) 0.00134(2) 0.00007(2)
    O1 0.00727(17) 0.00887(19) 0.0165(2) 0.00114(15) 0.00004(15) 0.00093(16)
    O2 0.00967(19) 0.0123(2) 0.0156(2) 0.00321(16) 0.00355(16) 0.00186(17)
    O3 0.00848(18) 0.0139(2) 0.00975(17) 0.00052(16) 0.00089(14) -0.00252(15)
    O4 0.01192(19) 0.00886(19) 0.00985(17) -0.00099(15) 0.00103(14) 0.00060(14)
    O5 0.00885(18) 0.0119(2) 0.01034(17) -0.00048(15) 0.00270(14) 0.00179(15)
    O6 0.0138(2) 0.00850(18) 0.01233(19) -0.00079(16) 0.00579(16) -0.00090(15)
    C1 0.0071(2) 0.0074(2) 0.00805(19) -0.00042(17) 0.00212(16) -0.00048(16)
    O12 0.00793(17) 0.00723(17) 0.01374(19) 0.00103(14) 0.00089(14) 0.00015(14)
    O13 0.00691(17) 0.01013(19) 0.01344(19) -0.00163(14) 0.00098(14)
                                                                    -0.00146(15)
    C2 0.00641(19) 0.0075(2) 0.00836(19) -0.00002(16) 0.00103(16) -0.00059(16)
    O11 0.00648(16) 0.00608(16) 0.01098(17) -0.00015(13) 0.00025(13)
                                                                    -0.00040(13)
    C3 0.0076(2) 0.0088(2) 0.0093(2) 0.00140(17) 0.00066(16) 0.00017(17)
    C4 0.0096(2) 0.0072(2) 0.0101(2) 0.00152(18) 0.00128(17) 0.00063(17)
    C5 0.0085(2) 0.0060(2) 0.0091(2) -0.00034(17) 0.00177(16) -0.00020(16)
    C6 0.0087(2) 0.0085(2) 0.0083(2) -0.00140(17) 0.00235(16) -0.00044(16)
    O14 0.00792(17) 0.0107(2) 0.01312(19) 0.00001(15) 0.00074(14) -0.00033(15)
    O15 0.01271(19) 0.00747(18) 0.01318(19) -0.00246(15) 0.00326(15)
                                                                    -0.00133(15)
_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
    Ni1 O1 . 2.0219(5) ?
    Ni1 O2 . 2.0678(6) ?
    Ni1 O3 . 2.0626(6) ?
    Ni1 O4 . 2.0840(6) ?
    Ni1 O5 . 2.0563(5) ?
    Ni1 O6 . 2.0610(6) ?
    O1 H1A . 0.815(11) ?
    O1 H1B . 0.836(11) ?
    O2 H2A . 0.847(12) ?
    O2 H2B . 0.836(11) ?
    O3 H3A . 0.816(11) ?
    O3 H3B . 0.820(11) ?
    O4 H4A . 0.842(11) ?
    O4 H4B . 0.835(11) ?
    O5 H5A . 0.831(11) ?
    O5 H5B . 0.824(11) ?
    O6 H6A . 0.831(11) ?
    O6 H6B . 0.841(11) ?
    C2 O11 . 1.3617(8) ?
    C5 O11 . 1.3583(8) ?
    C1 O12 . 1.2644(8) ?
    C1 O13 . 1.2682(8) ?
    C6 O14 . 1.2661(9) ?
    C6 O15 . 1.2618(8) ?
    C1 C2 . 1.4744(9) ?
    C2 C3 . 1.3680(9) ?
    C3 C4 . 1.4270(9) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.3692(9) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.4838(9) ?
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 Ni1 O5 . . 86.24(2) ?
    O1 Ni1 O6 . . 89.03(2) ?
    O5 Ni1 O6 . . 174.48(2) ?
    O1 Ni1 O3 . . 84.10(2) ?
    O5 Ni1 O3 . . 91.92(2) ?
    O6 Ni1 O3 . . 90.42(2) ?
    O1 Ni1 O2 . . 172.96(2) ?
    O5 Ni1 O2 . . 98.84(2) ?
    O6 Ni1 O2 . . 86.12(2) ?
    O3 Ni1 O2 . . 90.84(2) ?
    O1 Ni1 O4 . . 97.89(2) ?
    O5 Ni1 O4 . . 87.55(2) ?
    O6 Ni1 O4 . . 90.29(2) ?
    O3 Ni1 O4 . . 177.90(2) ?
    O2 Ni1 O4 . . 87.24(2) ?
    Ni1 O1 H1A . . 125.8(10) ?
    Ni1 O1 H1B . . 122.5(9) ?
    H1A O1 H1B . . 103.4(13) ?
    Ni1 O2 H2A . . 129.0(9) ?
    Ni1 O2 H2B . . 105.4(9) ?
    H2A O2 H2B . . 106.5(13) ?
    Ni1 O3 H3A . . 123.2(9) ?
    Ni1 O3 H3B . . 115.7(9) ?
    H3A O3 H3B . . 109.0(13) ?
    Ni1 O4 H4A . . 113.6(9) ?
    Ni1 O4 H4B . . 110.1(9) ?
    H4A O4 H4B . . 107.0(13) ?
    Ni1 O5 H5A . . 110.5(9) ?
    Ni1 O5 H5B . . 119.5(9) ?
    H5A O5 H5B . . 107.7(13) ?
    Ni1 O6 H6A . . 119.2(9) ?
    Ni1 O6 H6B . . 116.8(9) ?
    H6A O6 H6B . . 106.6(12) ?
    O12 C1 O13 . . 124.89(6) ?
    O12 C1 C2 . . 117.13(6) ?
    O13 C1 C2 . . 117.98(6) ?
    O11 C2 C3 . . 110.35(6) ?
    O11 C2 C1 . . 115.15(5) ?
    C3 C2 C1 . . 134.44(6) ?
    C5 O11 C2 . . 107.17(5) ?
    C2 C3 C4 . . 105.97(6) ?
    C2 C3 H3 . . 127.0 ?
    C4 C3 H3 . . 127.0 ?
    C5 C4 C3 . . 106.35(6) ?
    C5 C4 H4 . . 126.8 ?
    C3 C4 H4 . . 126.8 ?
    O11 C5 C4 . . 110.15(6) ?
    O11 C5 C6 . . 115.61(5) ?
    C4 C5 C6 . . 134.24(6) ?
    O15 C6 O14 . . 126.16(6) ?
    O15 C6 C5 . . 116.44(6) ?
    O14 C6 C5 . . 117.41(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
    Ni1 O1 H1A H1B . . . . 148.4(13) ?
    Ni1 O2 H2A H2B . . . . 126.6(13) ?
    Ni1 O3 H3A H3B . . . . 140.7(13) ?
    Ni1 O4 H4A H4B . . . . 121.7(11) ?
    Ni1 O5 H5A H5B . . . . 132.2(11) ?
    Ni1 O6 H6A H6B . . . . 134.9(12) ?
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 H1B O11 . 0.836(11) 2.277(13) 2.7107(7) 112.7(11)
    O1 H1A O12 . 0.815(11) 1.982(11) 2.7929(8) 173.4(13)
    O1 H1B O14 . 0.836(11) 2.066(12) 2.8929(8) 170.2(13)
    O2 H2A O4 3_566 0.847(12) 2.131(12) 2.9510(8) 162.9(13)
    O2 H2B O13 3_666 0.836(11) 1.991(12) 2.8048(8) 164.2(13)
    O3 H3A O13 1_454 0.816(11) 2.032(11) 2.8290(8) 165.2(13)
    O3 H3B O14 4_565 0.820(11) 2.024(11) 2.8409(8) 174.9(13)
    O4 H4A O15 4_566 0.842(11) 1.835(11) 2.6766(8) 177.1(13)
    O4 H4B O12 3_666 0.835(11) 1.872(11) 2.6885(8) 165.8(13)
    O5 H5B O13 1_455 0.824(11) 1.911(11) 2.7325(8) 175.1(13)
    O5 H5A O14 4_566 0.831(11) 1.974(11) 2.7997(8) 172.7(13)
    O6 H6A O12 3_666 0.831(11) 2.065(12) 2.8105(8) 149.1(12)
    O6 H6B O15 4_565 0.841(11) 1.909(11) 2.7435(8) 172.0(13)
data_global
_journal_date_recd_electronic     2011-07-05
_journal_date_accepted     2011-09-07
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2011
_journal_volume     67
_journal_issue     10
_journal_page_first     m327
_journal_page_last     m330
_journal_paper_category     FM
_journal_coeditor_code     BI3023
_publ_contact_author_name     'Magnus Schau-Magnussen'
_publ_contact_author_address
;
Department of Chemistry,
University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
_publ_contact_author_email     'magnus@kiku.dk'
_publ_contact_author_fax     ' '
_publ_contact_author_phone     '(+45) 3532 0151'
_publ_section_title
;
Magnesium and nickel(II) 2,5-furandicarboxylate
;
loop_
    _publ_author_name
    _publ_author_address
    'Magnus Schau-Magnussen'
;
Department of Chemistry,
University of Copenhagen
Universitetsparken 5
DK-2100 Copenhagen
Denmark
;
    'Yury Y. Gorbanev'
;
Department of Chemistry,
Centre for Catalysis and Sustainable Chemistry,
Technical University of Denmark,
Building 207,
DK-2800 Kgs. Lyngby,
Denmark
;
    'Søren Kegnaes'
;
Department of Chemistry,
Centre for Catalysis and Sustainable Chemistry,
Technical University of Denmark,
Building 207,
DK-2800 Kgs. Lyngby,
Denmark
;
    'Anders Riisager'
;
Department of Chemistry,
Centre for Catalysis and Sustainable Chemistry,
Technical University of Denmark,
Building 207,
DK-2800 Kgs. Lyngby,
Denmark
;
