Triaqua(pyridine-2,6-dicarboxylato)magnesium(II) dihydrate
Aghabozorg, Hossein; Ghasemikhah, Pouya; Ghadermazi, Mohammad; Soleimannejad, Janet; Adams, Harry; Acta Crystallographica Section E 63 (2007) m1487–m1489; doi:10.1107/S160053680701937X

data_2213506
_publ_section_title
;
 Triaqua(pyridine-2,6-dicarboxylato)magnesium(II) dihydrate
;
_journal_coeditor_code           PR2003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1487
_journal_page_last               m1489
_journal_paper_doi               10.1107/S160053680701937X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mg (C7 H3 O4) (H2 O)3] , 2H2 O'
_chemical_formula_sum            'C7 H13 Mg N O9'
_chemical_formula_weight         279.49
_chemical_name_systematic
;
Triaqua(pyridine-2,6-dicarboxylato)magnesium(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.383(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9229(7)
_cell_length_b                   9.9459(8)
_cell_length_c                   13.2508(10)
_cell_measurement_reflns_used    17671
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.633
_cell_measurement_theta_min      2.503
_cell_volume                     1166.21(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.8788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0426P)^2^+0.5028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2596
_reflns_number_total             2780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pr2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213506
_cod_database_fobs_code          2213506