A 2:1 Molecular Complex of Theophylline and 5-Fluorouracil as the Monohydrate
Zaitu, S.; Miwa, Y.; Taga, T.; Acta Crystallographica Section C 51 (1995) 1857–1859; doi:10.1107/S0108270195003295

data_2003861
_publ_section_title
;
 A 2:1 Molecular Complex of Theophylline and 5-Fluorouracil as the
 Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1857
_journal_page_last               1859
_journal_paper_doi               10.1107/S0108270195003295
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C18 H21 F N10 O7'
_chemical_formula_weight         508.43
_chemical_name_common            '2:1 theophylline-5FU complex H2O'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.28(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.640(1)
_cell_length_b                   8.804(1)
_cell_length_c                   32.126(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      17.54
_cell_volume                     2138.4(4)
_computing_cell_refinement       MSC/AFC
_computing_data_collection       Rigaku/AFC5
_computing_data_reduction        MSC/AFC
_computing_molecular_graphics    KPPXRAY
_computing_publication_material  EDCIF-J
_computing_structure_refinement  'KPPXRAY ORFLS'
_computing_structure_solution    MULTAN88
_diffrn_ambient_temperature      295.0
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphaite
_diffrn_radiation_source         rotarix
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            3533
_diffrn_reflns_reduction_process MSC/AFC
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        '< 3'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      1.58
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         2697
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.27
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.023F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          2697
_reflns_number_total             3269
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1172.cif
_cod_data_source_block           TH5FU
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_matrix_type' value 'FULL' changed to 'full' 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^(F) +
0.023F^2^]' 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^(F) + 0.023F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2138.4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H21 F1 N10 O7'
_cod_database_code               2003861