Solid-state transformation of 4,2'-anhydro-5-(β-<small>D</small>-arabinofuranosyl)uracil dihydrate to 4,2'-anhydro-5-(β-<small>D</small>-arabinofuranosyl)uracil monohydrate
Bats, Jan W.; Parsch, Uwe; Engels, Joachim W.; Acta Crystallographica Section C 56 (2000) 1129–1131; doi:10.1107/S0108270100007794

data_2011292
_publ_section_title
;
 Solid-state transformation of
 4,2'-anhydro-5-(\b-<small>D</small>-arabinofuranosyl)uracil dihydrate
 to 4,2'-anhydro-5-(\b-<small>D</small>-arabinofuranosyl)uracil
 monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1129
_journal_page_last               1131
_journal_paper_doi               10.1107/S0108270100007794
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C9 H10 N2 O5, H2 O'
_chemical_formula_moiety         'C9 H10 N2 O5, H2 O'
_chemical_formula_sum            'C9 H12 N2 O6'
_chemical_formula_weight         244.21
_chemical_name_systematic
;
4,2'-Anhydro-5-(\b-D-arabinofuranosyl)-uracil monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.40(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.024(2)
_cell_length_b                   7.218(3)
_cell_length_c                   12.357(4)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     526.7(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  'CIF in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      137(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .927
_diffrn_measurement_device_type  Siemens_SMART
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1089
_diffrn_reflns_av_sigmaI/netI    .0606
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10608
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  600
_diffrn_standards_number         138
_exptl_absorpt_coefficient_mu    .131
_exptl_absorpt_correction_T_max  .991
_exptl_absorpt_correction_T_min  .946
_exptl_absorpt_correction_type   'numerical (SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             256
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .07
_refine_diff_density_max         .430
_refine_diff_density_min         -.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    'all H atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .110
_reflns_number_gt                1443
_reflns_number_total             1808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1044.cif
_cod_data_source_block           Ib
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011292
_cod_database_fobs_code          2011292