(<i>R</i>)-1-Phenylethylammonium 6-amino-5-nitropyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionate (<i>R</i>)-1-phenylethylamine hemisolvate: hydrogen-bonded sheets of ions with pendent solvent molecules
Glidewell, Christopher; Low, John N.; Melguizo, Manuel; Quesada, Antonio; Acta Crystallographica Section C 59 (2003) o240–o243; doi:10.1107/S0108270103006383

data_2013366
_publ_section_title
;
 (<i>R</i>)-1-Phenylethylammonium
 6-amino-5-nitropyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionate
 (<i>R</i>)-1-phenylethylamine hemisolvate: hydrogen-bonded sheets of
 ions with pendent solvent molecules
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o240
_journal_page_last               o243
_journal_paper_doi               10.1107/S0108270103006383
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         '2C8 H12 N 1+, 2C4 H3 N4 O4 1-, C8 H11 N1'
_chemical_formula_sum            'C32 H41 N11 O8'
_chemical_formula_weight         707.76
_chemical_name_systematic
;
(R)-1-Phenylethylammonium 6-amino-5-nitropyrimidine-2,4(1H,3H)-dionate
(R)-1-phenylethylamine hemisolvate
;
_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                86.787(2)
_cell_angle_beta                 86.377(2)
_cell_angle_gamma                78.798(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8183(3)
_cell_length_b                   9.6999(4)
_cell_length_c                   10.4089(5)
_cell_measurement_reflns_used    3910
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.97
_cell_volume                     870.76(6)
_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, 2003)'
_computing_publication_material  'SHELXL97 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 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13083
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0444
_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^)+(0.08P)^2^+0.1087P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                3636
_reflns_number_total             3910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1630.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               2013366
_cod_database_fobs_code          2013366