Thymine hydrogen peroxide 0.55-solvate 0.45-hydrate
Churakov, Andrei V.; Howard, Judith A. K.; Acta Crystallographica Section E 63 (2007) o4483–o4483; doi:10.1107/S1600536807053585

data_2216108
_publ_section_title
;
 Thymine hydrogen peroxide 0.55-solvate 0.45-hydrate
;
_journal_coeditor_code           RZ2169
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4483
_journal_page_last               o4483
_journal_paper_doi               10.1107/S1600536807053585
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H6 N2 O2 , 0.55H2 O2 , 0.45H2 O'
_chemical_formula_moiety         'C5 H6 N2 O2 , 0.55H2 O2 , 0.45H2 O'
_chemical_formula_sum            'C5 H8 N2 O3.55'
_chemical_formula_weight         152.93
_chemical_name_systematic
;
Thymine hydrogen peroxide 0.55-solvate 0.45-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.078(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5047(16)
_cell_length_b                   19.194(5)
_cell_length_c                   5.6190(13)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.445
_cell_measurement_theta_min      3.334
_cell_volume                     658.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \w
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4556
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             321.6
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1174
_reflns_number_total             1733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2169.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216108
_cod_database_fobs_code          2216108