1,5-Anhydro-2,3-dideoxy-2-(guanin-9-yl)-<small>D</small>-<i>arabino</i>-hexitol
Declercq, R.; Herdewijn, P.; Van Meervelt, L.; Acta Crystallographica Section C 52 (1996) 1213–1215; doi:10.1107/S0108270195015101

data_2004868
_publ_section_title
1,5-Anhydro-2,3-dideoxy-2-(guanin-9-yl)-<small>D</small>-<i>arabino</i>-hexitol
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1213
_journal_page_last               1215
_journal_paper_doi               10.1107/S0108270195015101
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C11 H15 N5 O4'
_chemical_formula_weight         281.28
_chemical_name_systematic
;
1,5-anhydro-2,3-dideoxy-2-(guanin-9-yl)-D-arabino-hexitol
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7600(10)
_cell_length_b                   11.043(2)
_cell_length_c                   18.9740(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      41.4
_cell_measurement_theta_min      24.8
_cell_volume                     1206.9(3)
_diffrn_ambient_temperature      289(2)
_diffrn_measurement_device       'Siemens P4-PC diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1368
_diffrn_reflns_theta_max         54.76
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        6.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.179
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_coef       0.0068(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment
'H atoms refined with isotropic temperature factors'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0968
_refine_ls_wR_factor_obs         0.0961
_reflns_number_observed          1140
_reflns_number_total             1169
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1015.cif
_cod_data_source_block           ph4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0866P] 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^)+(0.0756P)^2^+0.0866P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004868