9(<i>R</i>)-[6(<i>R</i>)-Hydroxymethyl-1-oxa-4-thiacyclohexan-2-yl]hypoxanthine–water (4/3), a nucleoside analogue
Mazumder, G.; De, M.; Mazumder, S. K.; Mukhopadhyay, A.; Das, A. K.; Van Aerschot, A.; Acta Crystallographica Section C 57 (2001) 560–561; doi:10.1107/S0108270100010799

data_2011961
_publ_section_title
;9(<i>R</i>)-[6(<i>R</i>)-Hydroxymethyl-1-oxa-4-thiacyclohexan-2-yl]hypoxanthine--water
 (4/3), a nucleoside analogue
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              560
_journal_page_last               561
_journal_paper_doi               10.1107/S0108270100010799
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C10 H12  N4 O3 S , 0.75H2 O'
_chemical_formula_sum            'C10 H13.5 N4 O3.75 S'
_chemical_formula_weight         281.81
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.290(10)
_cell_angle_beta                 94.470(10)
_cell_angle_gamma                101.210(10)
_cell_formula_units_Z            4
_cell_length_a                   7.995(2)
_cell_length_b                   9.261(2)
_cell_length_c                   18.062(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      9.6
_cell_volume                     1290.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0763
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4559
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .265
_exptl_absorpt_correction_T_max  .973
_exptl_absorpt_correction_T_min  .848
_exptl_absorpt_correction_type   'emperical via \y scan (North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             590
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .12
_refine_diff_density_max         .423
_refine_diff_density_min         -.527
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .04(9)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .958
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     673
_refine_ls_number_reflns         4559
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .957
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          .0725
_refine_ls_R_factor_obs          .0715
_refine_ls_shift/esd_max         -.007
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1004P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1545
_refine_ls_wR_factor_obs         .1535
_reflns_number_observed          3382
_reflns_number_total             4559
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1134.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1004P)^2^] 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^)+(0.1004P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1290.4(4)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C10 H13.50 N4 O3.75 S'
_cod_database_code               2011961