Structure of a 6-(tetrahydroxybutyl)-substituted pteridine
Beddoes, R. L.; Russell, J. R.; Garner, C. D.; Joule, J. A.; Acta Crystallographica Section C 49 (1993) 413–416; doi:10.1107/S0108270192009831

data_2002024
_publ_section_title
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 Structure of a 6-(tetrahydroxybutyl)-substituted pteridine
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              413
_journal_page_last               416
_journal_paper_doi               10.1107/S0108270192009831
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H23 N5 O10'
_chemical_formula_weight         493.43
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8050(10)
_cell_length_b                   15.1560(10)
_cell_length_c                   8.004(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      39.5
_cell_volume                     2765.3(7)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -0.10
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_T_max  1.12
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_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       Prismatic
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         0.84
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     315
_refine_ls_number_reflns         1984
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.091
_reflns_number_observed          1984
_reflns_number_total             2138
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hu1015.cif
_cod_data_source_block           hu1015_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2765.2(7)
_cod_database_code               2002024