Crystal structure of tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1<i>H</i>-purin-9-ido)magnesium
Shi, Yabin; Lou, Benyong; Acta Crystallographica Section E 71 (2015) 321–323; doi:10.1107/S2056989015003758

data_2240464
_publ_section_title
;
 Crystal structure of
 tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1<i>H</i>-purin-9-ido)magnesium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              321
_journal_page_last               323
_journal_paper_doi               10.1107/S2056989015003758
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mg (C7 H7 N4 O2)2 (H2 O)4]'
_chemical_formula_moiety         '2(C7 H7 N4 O2) Mg,4(H2 O)'
_chemical_formula_sum            'C14 H22 Mg N8 O8'
_chemical_formula_weight         454.71
_chemical_name_systematic
tetraaquabis(1,3-dimethyl-2,6-dioxo-3,7-dihydro-1<i>H</i>-purin-9-ido)magnesium(II)
_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                 105.169(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.694(4)
_cell_length_b                   13.399(7)
_cell_length_c                   9.739(5)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4972
_cell_measurement_theta_min      2.6475
_cell_volume                     969.0(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2000)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2000)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2000)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7442
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2153
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0542P)^2^+0.4099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                1738
_reflns_number_total             2153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5752sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240464
_cod_database_fobs_code          2240464