Magnesium and nickel(II) furan-2,5-dicarboxylate
Schau-Magnussen, Magnus; Gorbanev, Yury Y.; Kegnæs, Søren; Riisager, Anders; Acta Crystallographica Section C 67 (2011) m327–m330; doi:10.1107/S0108270111036535

data_2018239
_publ_section_title
;
 Magnesium and nickel(II) furan-2,5-dicarboxylate
;
_journal_coeditor_code           BI3023
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m327
_journal_page_last               m330
_journal_paper_doi               10.1107/S0108270111036535
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (O H2)6](C6 H2 O5)'
_chemical_formula_moiety         'H12 Ni O6 2+, C6 H2 O5 2-'
_chemical_formula_sum            'C6 H14 Ni O11'
_chemical_formula_weight         320.88
_chemical_name_common            'Nickel FDA'
_chemical_name_systematic
;
Hexaaquanickel(ii) (2,5-furandicarboxylate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.066(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2242(5)
_cell_length_b                   18.4255(9)
_cell_length_c                   6.5942(8)
_cell_measurement_reflns_used    29998
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      45.10
_cell_measurement_theta_min      2.21
_cell_volume                     1095.99(16)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            68883
_diffrn_reflns_theta_full        45.10
_diffrn_reflns_theta_max         45.10
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Gaussian integration; Coppens, 1970)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.873
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         9072
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0080P)^2^+0.4828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                7619
_reflns_number_total             9072
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3023.cif
_cod_data_source_block           II
_cod_original_cell_volume        1095.99(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018239
_cod_database_fobs_code          2018239