<i>N</i>-[3-(Cytosin-1-yl)propionyl]-<small>L</small>-isoleucine, a heavily hydrated structure with four cytosine‒isoleucine hybrids in the asymmetric unit
Mitsunobu Doi; Kazuto Tsunemichi; Akiko Asano; Mariko Tarui; Toshimasa Ishida; Masaaki Shiono; Acta Crystallographica Section C 55 (1999) 1865–1867; doi:10.1107/S0108270199003650

data_2009202
_publ_section_title
;
 <i>N</i>-[3-(Cytosin-1-yl)propionyl]-<small>L</small>-isoleucine, a
 heavily hydrated structure with four cytosine--isoleucine hybrids in
 the asymmetric unit
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1865
_journal_page_last               1867
_journal_paper_doi               10.1107/S0108270199003650
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '4C13 H20 N4 O4, 9.5H2 O'
_chemical_formula_sum            'C52 H99 N16 O25.5'
_chemical_formula_weight         1356.47
_chemical_name_common            C-Ile
_chemical_name_systematic
;
  Cytosinyl-L-isoleucine dipeptide
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.190(3)
_cell_length_b                   57.435(10)
_cell_length_c                   17.4063(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      20.58
_cell_volume                     14186(4)
_computing_cell_refinement       'MSC/AFC Diffractmeter Control Software'
_computing_data_collection
;
MSC/AFC Diffractmeter Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction        'MSC/AFC Diffractmeter Control Software'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'LODEM (Matsugaki & Shiono, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU-200'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12671
_diffrn_reflns_theta_full        65.14
_diffrn_reflns_theta_max         65.14
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        7.78
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5816
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.523
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         12121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1656P)^2^+14.4219P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.222
_reflns_number_gt                11006
_reflns_number_total             12121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1078.cif
_cod_data_source_block           sx1078
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1656P)^2^+14.4219P] where P = (Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1656P)^2^+14.4219P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009202