Hexaaquamagnesium(II) bis[<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate] dihydrate
Arranz Mascarós, P.; Cobo Domingo, Justo; Godino Salido, M.; Gutiérrez Valero, M. D.; López Garzón, R.; Low, John Nicolson; Acta Crystallographica Section C 56 (2000) e4–e5; doi:10.1107/S0108270199016145

data_2010580
_publ_section_title
;Hexaaquamagnesium(II)
 bis[<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate]
 dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e4
_journal_page_last               e5
_journal_paper_doi               10.1107/S0108270199016145
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mg (H2 O)6] (C7 H8 N5 O4)2, 2H2 O1'
_chemical_formula_moiety         '2(C7 H8 N5 O4), H12 Mg O6, 2(H2 O)'
_chemical_formula_sum            'C14 H32 Mg N10 O16'
_chemical_formula_weight         620.81
_chemical_name_systematic
;
Hexaaquomagnesium(II) di[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxo-
pyrimidin-2-yl)glycinate] dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.661(3)
_cell_angle_beta                 73.172(3)
_cell_angle_gamma                81.79(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3152(3)
_cell_length_b                   7.5917(4)
_cell_length_c                   12.3024(6)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.73
_cell_volume                     647.15(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_publication_material
'SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_av_sigmaI/netI    .0438
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8396
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .164
_exptl_absorpt_correction_T_max  .960
_exptl_absorpt_correction_T_min  .960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             326
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .349
_refine_diff_density_min         -.280
_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     212
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .0498
_refine_ls_R_factor_gt           .0384
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0773P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1099
_reflns_number_gt                2428
_reflns_number_total             2947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0158.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0773P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0773P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        647.15(5)
_cod_database_code               2010580
_cod_database_fobs_code          2010580