Decaaquabis(μ~3~-4-hydroxypyridine-2,6-dicarboxylato)bis(4-hydroxypyridine-2,6-dicarboxylato)tetramanganese(II) 3.34-hydrate: a new three-dimensional open metal‒organic framework based on a tetranuclear Mn^II^ complex of chelidamic acid and undecameric stitching water clusters
Mirzaei, M.; Lippolis, V.; Eshtiagh-Hosseini, H.; Mahjoobizadeh, M.; Acta Crystallographica Section C 68 (2012) m7–m11; doi:10.1107/S0108270111050293

data_2018354
_publ_section_title
;
 Decaaquabis(\m~3~-4-hydroxypyridine-2,6-dicarboxylato)bis(4-hydroxypyridine-2,6-dicarboxylato)tetramanganese(II)
 3.34-hydrate: a new three-dimensional open metal--organic framework based
 on a tetranuclear Mn^II^ complex of chelidamic acid and undecameric
 stitching water clusters
;
_journal_coeditor_code           QS3009
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m7
_journal_page_last               m11
_journal_paper_doi               10.1107/S0108270111050293
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn4 (C8 H3 N O5)4 (H2 O)10], 3.34H2 O'
_chemical_formula_moiety         'C28 H32 Mn4 N4 O30, 3.34(H2 O)'
_chemical_formula_sum            'C28 H38.68 Mn4 N4 O33.34'
_chemical_formula_weight         1184.47
_chemical_name_systematic
;
decaaquabis(\m~3~-4-hydroxypyridine-2,6-dicarboxylato)bis(4-hydroxypyridine-
2,6-dicarboxylato)tetramanganese(II) 3.34-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.3090(10)
_cell_angle_beta                 95.0970(10)
_cell_angle_gamma                91.5810(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6765(3)
_cell_length_b                   10.9615(5)
_cell_length_c                   14.1513(7)
_cell_measurement_reflns_used    4750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      2.65
_cell_volume                     1006.69(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11968
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             601.1
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.6533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                4390
_reflns_number_total             5282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3009.cif
_cod_data_source_block           I
_cod_database_code               2018354