Barium bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionate] trihydrate: coordination polymer chains linked by hydrogen bonds
López Garzón, Rafael; Godino Salido, M. Luz; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 59 (2003) m255–m258; doi:10.1107/S0108270103009703

data_2013372
_publ_section_title
;
 Barium
 bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionate]
 trihydrate: coordination polymer chains linked by hydrogen bonds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m255
_journal_page_last               m258
_journal_paper_doi               10.1107/S0108270103009703
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ba (C5 H5 N4 O3)2 (H2 O)3]'
_chemical_formula_moiety         'C10 H16 Ba N8 O9'
_chemical_formula_sum            'C10 H16 Ba N8 O9'
_chemical_formula_weight         529.65
_chemical_name_systematic
;
Barium 6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionate
trihydrate
;
_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
_cell_angle_alpha                106.467(2)
_cell_angle_beta                 92.9110(10)
_cell_angle_gamma                99.9350(10)
_cell_formula_units_Z            2
_cell_length_a                   6.75940(10)
_cell_length_b                   11.2513(3)
_cell_length_c                   12.6048(2)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.92
_cell_volume                     900.46(3)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.714
_refine_diff_density_min         -1.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.9783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3892
_reflns_number_total             3946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1638.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_database_code               2013372
_cod_database_fobs_code          2013372