Bis[hexaquamagnesium(II)] pyrazine-2,3,5,6-tetracarboxylate tetrahydrate
Gryz Michał; Starosta Wojciech; Leciejewicz Janusz; Acta Crystallographica Section E 61 (2005) m1920–m1922; doi:10.1107/S1600536805027406

data_2206869
_publ_section_title
;
 Bis[hexaquamagnesium(II)] pyrazine-2,3,5,6-tetracarboxylate
 tetrahydrate
;
_journal_coeditor_code           BT6725
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1920
_journal_page_last               m1922
_journal_paper_doi               10.1107/S1600536805027406
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mg (H2 O1)6]2 (C8 N2 O8), 4H2 O'
_chemical_formula_moiety         '2H12 Mg O6 2+, C8 N2 O8 2-, 4H2 O'
_chemical_formula_sum            'C8 H32 Mg2 N2 O24'
_chemical_formula_weight         588.98
_chemical_name_common            'magnesium pyrazinetetracarboxylate'
_chemical_name_systematic
;
Bis[hexaquamagnesium(II)] pyrazine-2,3,5,6-tetracarboxylate tetrahydrate
;
_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                102.95(3)
_cell_angle_beta                 103.29(3)
_cell_angle_gamma                100.02(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7467(13)
_cell_length_b                   9.1779(18)
_cell_length_c                   10.731(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     612.2(3)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'XP (Siemens, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3839
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        3.05
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.97720
_exptl_absorpt_correction_T_min  0.95512
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0859P)^2^+0.0954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2752
_reflns_number_total             3565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6725.cif
_cod_data_source_block           I
_cod_original_cell_volume        612.2(2)
_cod_database_code               2206869
_cod_database_fobs_code          2206869