<i>N</i>-(2-Amino-1,6-dihydro-5-nitroso-6-oxopyrimidin-4-yl)-<small>L</small>-isoleucine‒water (4/1): interplay of molecular and supramolecular structures
Low, John N.; Cannon, Debbie; Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 604–607; doi:10.1107/S0108270101002475

data_2011974
_publ_section_title
;<i>N</i>-(2-Amino-1,6-dihydro-5-nitroso-6-oxopyrimidin-4-yl)-<small>L</small>-isoleucine--water
 (4/1): interplay of molecular and supramolecular structures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              604
_journal_page_last               607
_journal_paper_doi               10.1107/S0108270101002475
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2C10 H15 N5 O4, 0.5H2 O'
_chemical_formula_sum            'C20 H31 N10 O8.5'
_chemical_formula_weight         547.55
_chemical_name_systematic
;
N-(2-amino-1,6-dihydro-5-nitroso-6-oxopyrimidin-4-yl)-L-
isoleucine--water (4/1)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 133.4280(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4179(6)
_cell_length_b                   11.1466(2)
_cell_length_c                   14.9649(3)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      3.46
_cell_volume                     2594.61(10)
_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, 2000)'
_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 .974
_diffrn_measured_fraction_theta_max .974
_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  .061
_diffrn_reflns_av_sigmaI/netI    .0463
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21713
_diffrn_reflns_theta_full        29.9
_diffrn_reflns_theta_max         29.9
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_T_max  .995
_exptl_absorpt_correction_T_min  .961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .05
_refine_diff_density_max         .24
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .042
_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^)+(0.0624P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .098
_reflns_number_gt                3119
_reflns_number_total             3819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1043.cif
_cod_data_source_block           II
_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      'C 2'
_cod_database_code               2011974
_cod_database_fobs_code          2011974