3,4-Dihydro-6-methyl-3-β-<small>D</small>-ribofuranosyl-4,5'-cyclo-9<i>H</i>-imidazo[1,2-<i>a</i>]purin-9-one hydrate
Leban, Ivan; Golankiewicz, Boženna; Zeidler, Joanna; Giester, Gerald; Kobe, Jože; Acta Crystallographica Section C 58 (2002) o133–o135; doi:10.1107/S0108270101021904

data_2012581
_publ_section_title
;3,4-Dihydro-6-methyl-3-\b-<small>D</small>-ribofuranosyl-4,5'-cyclo-9<i>H</i>-imidazo[1,2-<i>a</i>]purin-9-one
 hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o133
_journal_page_last               o135
_journal_paper_doi               10.1107/S0108270101021904
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H13 N5 O4, H2 O'
_chemical_formula_moiety         'C13 H13 N5 O4, H2 O'
_chemical_formula_sum            'C13 H15 N5 O5'
_chemical_formula_weight         321.30
_chemical_name_common
;
4,5'-cyclowyosine.H~2~O
;
_chemical_name_systematic
;
4,5'-cyclo-3-\b-D-ribofuranosyl-
4,9-dihydro-6-methyl-9-oxoimidazo[1,2-a]purine hydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.92110(10)
_cell_length_b                   13.3792(2)
_cell_length_c                   20.5881(4)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1355.53(4)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971), PLATON (Spek, 1998) and ORTEP-3 (Farugia, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean .055
_diffrn_measured_fraction_theta_full .971
_diffrn_measured_fraction_theta_max .971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
\w scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0138
_diffrn_reflns_av_sigmaI/netI    .0247
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3821
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    .124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      1.56(5)
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .22
_refine_diff_density_max         .228
_refine_diff_density_min         -.185
_refine_ls_extinction_coef       .019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .0383
_refine_ls_R_factor_gt           .0343
_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^)+(0.0374P)^2^+0.3423P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0780
_refine_ls_wR_factor_ref         .0799
_reflns_number_gt                2157
_reflns_number_total             2331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1488.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0374P)^2^+0.3423P] 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^)+(0.0374P)^2^+0.3423P] 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               2012581
_cod_database_fobs_code          2012581