Diaquabis(2-methyl-1<i>H</i>-imidazol-3-ium-4,5-dicarboxylato-κ^2^<i>O</i>,<i>O</i>')magnesium
Li, Yi Liang; Guo, Xin; Wang, Ju Xian; Wang, Yu Cheng; Acta Crystallographica Section E 65 (2009) m772–; doi:10.1107/S160053680902176X

data_2222441
_publ_section_title
Diaquabis(2-methyl-1<i>H</i>-imidazol-3-ium-4,5-dicarboxylato-\k^2^<i>O</i>,<i>O</i>')magnesium
_journal_coeditor_code           RZ2332
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m772
_journal_paper_doi               10.1107/S160053680902176X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mg (C6 H5 N2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H14 Mg N4 O10'
_chemical_formula_sum            'C12 H14 Mg N4 O10'
_chemical_formula_weight         398.58
_chemical_name_systematic
;
Diaquabis(2-methyl-1<i>H</i>-imidazol-3-ium-4,5-dicarboxylato-
\k^2^<i>O</i>,<i>O</i>')magnesium
;
_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                109.18(3)
_cell_angle_beta                 95.142(17)
_cell_angle_gamma                93.14(2)
_cell_formula_units_Z            1
_cell_length_a                   4.943(2)
_cell_length_b                   8.750(6)
_cell_length_c                   9.621(6)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    291.5
_cell_measurement_theta_max      27.3495
_cell_measurement_theta_min      3.8687
_cell_volume                     389.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i>/<i>PC</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i>/<i>PC</i> (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.5
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4002
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1078P)^2^+0.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                1308
_reflns_number_total             1767
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2332.cif
_cod_data_source_block           I
_cod_database_code               2222441
_cod_database_fobs_code          2222441