[6-Amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato]sodium dihydrate at 150K: coordination-polymer ladders linked by hydrogen bonds
Cuesta, Rafael; Arranz-Mascarós, Paloma; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 918–921; doi:10.1107/S010827010100720X

data_2012137
_publ_section_title
;[6-Amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato]sodium
 dihydrate at 150K: coordination-polymer ladders linked by hydrogen bonds
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              918
_journal_page_last               921
_journal_paper_doi               10.1107/S010827010100720X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Na(C5 H5 N4 O3 ) , 2H2 O '
_chemical_formula_moiety         'C5 H9 N4 Na O5'
_chemical_formula_sum            'C5 H9 N4 Na O5'
_chemical_formula_weight         228.15
_chemical_name_systematic
;
Diaqua[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)dionato]sodium
;
_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                63.365(2)
_cell_angle_beta                 89.575(2)
_cell_angle_gamma                88.637(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0529(2)
_cell_length_b                   8.1852(2)
_cell_length_c                   8.7450(6)
_cell_measurement_reflns_used    1991
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.9
_cell_volume                     451.14(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'SHELXL97  and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .954
_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  .067
_diffrn_reflns_av_sigmaI/netI    .077
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4901
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.9
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .186
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .02
_refine_diff_density_max         .32
_refine_diff_density_min         -.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .984
_refine_ls_R_factor_all          .071
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0779P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .136
_reflns_number_gt                1458
_reflns_number_total             1991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1058.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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012137
_cod_database_fobs_code          2012137