Bis(μ-pyridine-2,4-dicarboxylato)-κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^;κ^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^2^-bis[triaquamagnesium(II)]
Zhang, Qing-Fu; Han, Dan-Dan; Pang, Jian-Dong; Meng, Ning-Ning; Acta Crystallographica Section E 66 (2010) m1067–; doi:10.1107/S1600536810030722

data_2228098
_publ_section_title
;
 Bis(\m-pyridine-2,4-dicarboxylato)-\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^;\k^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^2^-bis[triaquamagnesium(II)]
;
_journal_coeditor_code           XU5007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1067
_journal_paper_doi               10.1107/S1600536810030722
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg2 (C7 H3 N O4)2 (H2 O)6]'
_chemical_formula_moiety         'C14 H18 Mg2 N2 O14'
_chemical_formula_sum            'C14 H18 Mg2 N2 O14'
_chemical_formula_weight         486.92
_chemical_name_systematic
;
Bis(\m-pyridine-2,4-dicarboxylato)-
\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>^2^;\k^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^2^-
bis[triaquamagnesium(II)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9221(8)
_cell_length_b                   12.0951(12)
_cell_length_c                   20.2989(18)
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      3.22
_cell_volume                     1945.0(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8884
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.7679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                1289
_reflns_number_total             1719
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5007.cif
_cod_data_source_block           I
_cod_database_code               2228098
_cod_database_fobs_code          2228098