α-5-Adamantyl-4'-thio-2'-deoxyuridine Methanol Solvate
Sun, M.; Basnak, I.; Hamor, T. A.; Walker, R. T.; Acta Crystallographica Section C 52 (1996) 2556–2558; doi:10.1107/S010827019600529X

data_2005513
_publ_contact_author
; Dr T. A. Hamor
  School of Chemistry
  University of Birmingham
  Birmingham B15 2TT
  England
;
_publ_section_title
;
 \a-5-Adamantyl-4'-thio-2'-deoxyuridine Methanol Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2556
_journal_page_last               2558
_journal_paper_doi               10.1107/S010827019600529X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C19 H26 N2 O4 S, C H4 O'
_chemical_formula_sum            'C20 H30 N2 O5 S'
_chemical_formula_weight         410.52
_chemical_name_systematic
' \a-5-Adamantyl-4'-thio-2'-deoxyuridine methanol solvate'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5520(10)
_cell_length_b                   24.9930(18)
_cell_length_c                   7.9700(10)
_cell_measurement_reflns_used    '12001 (post-refined using complete data set)'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.5
_cell_volume                     2101.9(4)
_computing_cell_refinement       'R-Axis II Software'
_computing_data_collection       'R-Axis II Software (Rigaku Corporation, 1994)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku R-Axis II area detector'
_diffrn_measurement_method       Image-plate
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12001
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   0.963
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      0.963
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         0.089
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.2780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1049
_refine_ls_wR_factor_obs         0.0954
_reflns_number_observed          3588
_reflns_number_total             '3648 [I>sigma(I)]'
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1160.cif
_cod_data_source_block           global
_cod_depositor_comments
;
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 'w =
1/[\s^2^(Fo^2^)+(0.0708P)^2^+0.2780P] 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^)+(0.0708P)^2^+0.2780P] 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        2101.9(3)
_cod_database_code               2005513