Structure of a 6-tetrahydroxybutyl-substituted 5,6,7,8-tetrahydropteridine
Beddoes, R. L.; Russell, J. R.; Garner, C. D.; Joule, J. A.; Acta Crystallographica Section C 49 (1993) 1649–1652; doi:10.1107/S0108270193001593

data_2001395
_publ_section_title
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 Structure of a 6-tetrahydroxybutyl-substituted
 5,6,7,8-tetrahydropteridine
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1649
_journal_page_last               1652
_journal_paper_doi               10.1107/S0108270193001593
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H33 N5 O12'
_chemical_formula_weight         631.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber, 1974'
_cell_angle_alpha                90.
_cell_angle_beta                 102.204(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.268(2)
_cell_length_b                   11.9960(10)
_cell_length_c                   12.2970(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      39.8
_cell_measurement_theta_min      31.16
_cell_volume                     1624.6(3)
_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  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2706
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -0.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.36
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   'empirical (DIFABS, Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       Prismatic
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   2.48
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     405
_refine_ls_number_reflns         2164
_refine_ls_R_factor_obs          0.058
_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         0.071
_reflns_number_observed          2164
_reflns_number_total             2562
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            hu1028.cif
_cod_data_source_block           hu1028_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_database_code               2001395