Photochemical transformations of 5-halogeno-4-thiouridines
Grażyna Wenska; Katarzyna Taras-Goślińska; Katarzyna Lamparska-Kupsik; Bohdan Skalski; Maria Gdaniec; Zofia Gdaniec; J. Chem. Soc., Perkin Trans. 1  (2002) 53–57; doi:10.1039/b108380e

data_7204260
_publ_section_title
;
 Photochemical transformations of 5-halogeno-4-thiouridines
;
_journal_issue                   1
_journal_name_full               'J. Chem. Soc., Perkin Trans. 1'
_journal_page_first              53
_journal_page_last               57
_journal_paper_doi               10.1039/b108380e
_journal_year                    2002
_chemical_formula_moiety         '(C10 H8 N4 O2 S1)2 . 5.75H2O'
_chemical_formula_sum            'C20 H27.5 N8 O9.75 S2'
_chemical_formula_weight         600.12
_chemical_name_systematic
; 
3,8-dimethyl-2,7-dioxo-3H,8H-pyrimido[6',5':4,5]tieno[2,3-d]pyrimidine hydrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   REFMAP
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.75(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.330(1)
_cell_length_b                   12.851(1)
_cell_length_c                   19.354(1)
_cell_measurement_reflns_used    'not relevant with the CCD camera'
_cell_measurement_temperature    130(2)
_cell_volume                     5256.9(10)
_computing_cell_refinement
'Kuma KM4CCD software (Kuma Diffraction, 2000)'
_computing_data_collection
'Kuma KM4CCD software (Kuma Diffraction, 2000)'
_computing_data_reduction
'Kuma KM4CCD software (Kuma Diffraction, 2000)'
_computing_molecular_graphics
; 'Stereochemical Workstation (Siemens 
Analytical X-Ray Instruments, Inc., 1989)' 
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM4CCD \k-geometry diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13019
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                3237
_reflns_number_total             4634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108380e.txt
_cod_data_source_block           gw1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'REFALL' changed to
'refall' 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 
;
_cod_original_cell_volume        5256.9(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C20 H27.50 N8 O9.75 S2'
_cod_database_code               7204260