Comparative experimental electron density and electron localization function study of thymidine based on 20K X-ray diffraction data
Hübschle, Christian B.; Dittrich, Birger; Grabowsky, Simon; Messerschmidt, Marc; Luger, Peter; Acta Crystallographica Section B 64 (2008) 363–374; doi:10.1107/S0108768108005776

data_2104143
_publ_contact_author
;
     Prof. Dr. Peter Luger
     Institut f\"ur Chemie
     Kristallographie
     Freie Universit\"at Berlin
     Fabeckstr. 36a
     14195 Berlin
     Germany
;
_publ_section_title
;
 Comparative experimental electron density and electron localization
 function study of thymidine based on 20K X-ray diffraction data
;
_journal_coeditor_code           SN5064
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              363
_journal_page_last               374
_journal_paper_doi               10.1107/S0108768108005776
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C10 H14 N2 O5'
_chemical_formula_sum            'C10 H14 N2 O5'
_chemical_formula_weight         242.23
_chemical_name_common            Thymidine
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.8462(19)
_cell_length_b                   13.901(6)
_cell_length_c                   16.316(7)
_cell_measurement_reflns_used    61343
_cell_measurement_temperature    20
_cell_measurement_theta_max      51.71
_cell_measurement_theta_min      1.92
_cell_volume                     1099.2(8)
_computing_cell_refinement       'SAINT (Bruker, 1997-2003)'
_computing_data_collection       'SMART (Bruker, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker, 1997-2003)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, (1997))'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device
;
Bruker SMART Apex CCD Detector
on Huber four circle diffractometer
;
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61343
_diffrn_reflns_theta_full        45.29
_diffrn_reflns_theta_max         51.71
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5638
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.019
_reflns_number_gt                5638
_reflns_number_total             6295
_reflns_threshold_expression     'I > 3 \s(I)'
_cod_data_source_file            sn5064.cif
_cod_data_source_block           I
_cod_database_code               2104143