1:1 Molecular Complex of Theophylline and <i>p</i>-Nitroaniline
Zaitu, S.; Miwa, Y.; Taga, T.; Acta Crystallographica Section C 51 (1995) 2390–2392; doi:10.1107/S010827019500864X

data_2004089
_publ_section_title
;
 1:1 Molecular Complex of Theophylline and <i>p</i>-Nitroaniline
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2390
_journal_page_last               2392
_journal_paper_doi               10.1107/S010827019500864X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H14 N6 O4'
_chemical_formula_weight         318.29
_chemical_name_common            'theophilline p-nitroaniline complex'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 116.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.693(2)
_cell_length_b                   9.178(1)
_cell_length_c                   22.982(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      17.9
_cell_volume                     1451.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    KPPXRAY
_computing_publication_material  'EDCIF-J (Osaki & Taga, 1993)'
_computing_structure_refinement
;
KPPXRAY (Taga, Masuda, Higashi & Iizuka, 1991) including a modified
version of ORFLS (Busing, Martin & Levy, 1962)
;
_computing_structure_solution    'MULTAN88 (Main et al., 1988)'
_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  0.021
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2834
_diffrn_reflns_reduction_process NSC/AFC
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4568
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.80
_refine_ls_hydrogen_treatment    'refxyz, all from D map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1780
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.05
_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         0.075
_reflns_number_observed          1780
_reflns_number_total             2621
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1190.cif
_cod_data_source_block           THEOPNA
_cod_depositor_comments
;

  Replacing the original symmetry operators, which were for the
  spacegroup 'P m c b', with the symmetry operators for the declared
  space group 'P 1 21/c 1'. After such change, the computed brutto
  formulae match the declared one an the packing seems right.

  Saulius Gra\<zulis
  2014-06-18

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        1451.0
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004089