2-Amino-4,6-dimethoxy-5-nitrosopyrimidine–water (4/3): seven independent molecular components are linked into a three-dimensional framework by six three-centre and eight two-centre hydrogen bonds
Glidewell, Christopher; Low, John N.; Marchal, Antonio; Melguizo, Manuel; Quesada, Antonio; Acta Crystallographica Section C 58 (2002) o655–o657; doi:10.1107/S0108270102017444

data_2013051
_publ_section_title
;
 2-Amino-4,6-dimethoxy-5-nitrosopyrimidine--water (4/3): seven
 independent molecular components are linked into a three-dimensional
 framework by six three-centre and eight two-centre hydrogen bonds
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o655
_journal_page_last               o657
_journal_paper_doi               10.1107/S0108270102017444
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '4C6 H8 N4 O3, 3H2 O'
_chemical_formula_moiety         '4C6 H8 N4 O3, 3H2 O'
_chemical_formula_sum            'C24 H38 N16 O15'
_chemical_formula_weight         790.70
_chemical_name_systematic
;
2-Amino-4,6-dimethoxy-5-nitrosopyrimidine--water (4/3)
;
_space_group_IT_number           1
_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                101.181(2)
_cell_angle_beta                 98.559(2)
_cell_angle_gamma                95.360(4)
_cell_formula_units_Z            1
_cell_length_a                   6.9588(4)
_cell_length_b                   7.1984(4)
_cell_length_c                   17.4239(11)
_cell_measurement_reflns_used    6738
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.91
_cell_volume                     839.95(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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'
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10707
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.563
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_exptl_crystal_description       plate
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_refine_ls_number_restraints     3
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_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0793P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2498
_reflns_number_total             3638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1591.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 
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_cod_database_code               2013051
_cod_database_fobs_code          2013051