The α-Pyridyl Nucleoside Analogue 2-Bromo-5-(2-deoxy-α-<small>D</small>-ribofuranosyl)pyridine
Neidle, S.; Capaldi, D. C.; Bernadette, J. V.; Reese, C. B.; Acta Crystallographica Section C 52 (1996) 407–409; doi:10.1107/S0108270195013060

data_2004466
_publ_section_title
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 The \a-Pyridyl Nucleoside Analogue
 2-Bromo-5-(2-deoxy-\a-<small>D</small>-ribofuranosyl)pyridine
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              407
_journal_page_last               409
_journal_paper_doi               10.1107/S0108270195013060
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H12 Br N O3'
_chemical_formula_sum            'C10 H12 Br N O3'
_chemical_formula_weight         274.1
_chemical_name_systematic
;
 2-bromo-5-(\a-D-2-deoxyribofuranosyl)pyridine
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.31(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.686(3)
_cell_length_b                   7.2420(10)
_cell_length_c                   9.9240(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     546.6(2)
_computing_cell_refinement       MADNESS
_computing_data_collection       'MADNESS (Enraf-Nonius, 1990)'
_computing_data_reduction        MADNESS
_computing_molecular_graphics    'ORTEX (McArdle, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       'MADNESS (Enraf-Nonius, 1990) scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2486
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.518
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_goodness_of_fit_obs   0.932
_refine_ls_hydrogen_treatment
'H atoms treated using a riding model;  Uiso values refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1509
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.909
_refine_ls_restrained_S_obs      0.932
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1139
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          1426
_reflns_number_total             1509
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1213.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] 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^)+(0.1000P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2004466