7-[3-(Dibenzylamino)-2-hydroxypropyl]-8-(furfurylamino)theophylline
Karczmarzyk, Z.; Karolak-Wojciechowska, J.; Pawlowski, M.; Acta Crystallographica Section C 51 (1995) 2608–2610; doi:10.1107/S0108270195008547

data_2004201
_publ_section_title
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 7-[3-(Dibenzylamino)-2-hydroxypropyl]-8-(furfurylamino)theophylline
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2608
_journal_page_last               2610
_journal_paper_doi               10.1107/S0108270195008547
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C29 H32 N6 O4'
_chemical_formula_weight         528.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                97.98(1)
_cell_angle_beta                 96.42(1)
_cell_angle_gamma                107.87(1)
_cell_formula_units_Z            2
_cell_length_a                   9.432(1)
_cell_length_b                   12.080(2)
_cell_length_c                   12.542(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      10
_cell_volume                     1328.7(4)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5740
_diffrn_reflns_theta_max         82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       'g = 11.5(3) x 10^-7^'
_refine_ls_extinction_method     'F~c~^*^ = F~c~(1 - gF~c~^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3972
_refine_ls_R_factor_obs          0.0563
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4.5734[\s^2^(F~o~)+0.00049F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0723
_reflns_number_observed          3972
_reflns_number_total             4718
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ab1278.cif
_cod_data_source_block           ab1278a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w =
4.5734[\s^2^(F~o~)+0.00049F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4.5734[\s^2^(F~o~)+0.00049F~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        1328.6(4)
_cod_database_code               2004201