8-Benzylamino-7-{2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl}theophylline
Karczmarzyk, Z.; Karolak-Wojciechowska, J.; Pawlowski, M.; Acta Crystallographica Section C 51 (1995) 2610–2612; doi:10.1107/S0108270195007207

data_2004213
_publ_section_title
8-Benzylamino-7-{2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl}theophylline
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2610
_journal_page_last               2612
_journal_paper_doi               10.1107/S0108270195007207
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C23 H33 N7 O4'
_chemical_formula_weight         471.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                67.68(2)
_cell_angle_beta                 73.19(2)
_cell_angle_gamma                73.45(2)
_cell_formula_units_Z            2
_cell_length_a                   9.511(1)
_cell_length_b                   11.716(1)
_cell_length_c                   12.138(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      50
_cell_measurement_theta_min      10
_cell_volume                     1174.1(3)
_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  0.0206
_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       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5155
_diffrn_reflns_theta_max         82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       1.3E-6(2)
_refine_ls_extinction_method     'F~c~^2^ = F~c~(1-gF~c~^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   1.98
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3361
_refine_ls_R_factor_obs          0.0552
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 5.3774/[\s^2^(F~o~)+0.00019F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0610
_reflns_number_observed          3361
_reflns_number_total             4840
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            bm1000.cif
_cod_data_source_block           bm1000a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
5.3774/[\s^2^(F~o~)+0.00019F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 5.3774/[\s^2^(F~o~)+0.00019F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1174.1(4)
_cod_database_code               2004213