Tetraaqua(pyrimidine-4,6-dicarboxylato-κ^2^<i>N</i>^1^,<i>O</i>^6^)magnesium monohydrate
Starosta, Wojciech; Leciejewicz, Janusz; Kiegiel, Katarzyna; Acta Crystallographica Section E 69 (2013) m189–; doi:10.1107/S1600536813005850

data_2237710
_publ_section_title
;
 Tetraaqua(pyrimidine-4,6-dicarboxylato-\k^2^<i>N</i>^1^,<i>O</i>^6^)magnesium
 monohydrate
;
_journal_coeditor_code           SU2567
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m189
_journal_paper_doi               10.1107/S1600536813005850
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (C6 H2 N2 O4) (H2 O)4], H2 O'
_chemical_formula_sum            'C6 H12 Mg N2 O9'
_chemical_formula_weight         280.49
_chemical_name_systematic
'Tetraaqua(pyrimidine-4,6-dicarboxylato-\k^2^<i>N</i>^1^,<i>O</i>^6^)magnesium monohydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 90.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5633(15)
_cell_length_b                   6.7977(14)
_cell_length_c                   21.605(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1110.6(4)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from \w/2\q 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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3485
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        5.10
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3.5
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.97531
_exptl_absorpt_correction_T_min  0.94652
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0833P)^2^+0.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2187
_reflns_number_total             3246
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2567.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237710
_cod_database_fobs_code          2237710