13-Phenyl-11,13,15-triazatricyclo[8.5.2.0^11,15^]heptadec-16-ene-12,14-dione
Tahir, M. N.; Ülkü, D.; Demir, A. S.; Mohammadi, M.; Özgül, E.; Acta Crystallographica Section C 53 (1997) 496–498; doi:10.1107/S0108270196015284

data_2006024
_publ_section_title
;
 13-Phenyl-11,13,15-triazatricyclo[8.5.2.0^11,15^]heptadec-16-ene-12,14-dione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              496
_journal_page_last               498
_journal_paper_doi               10.1107/S0108270196015284
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H25 N3 O2'
_chemical_formula_sum            'C20 H25 N3 O2'
_chemical_formula_weight         339.441
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.986(3)
_cell_length_b                   14.076(2)
_cell_length_c                   10.493(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      10.20
_cell_volume                     3542.7(10)
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON92 version of ORTEP (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIR MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3784
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        -1.02
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2726
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.86
_refine_ls_hydrogen_treatment    'H atoms riding: see text'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2063
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.00018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.02F)^2^ + 0.7]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2063
_reflns_number_total             3700
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            ab1419.cif
_cod_data_source_block           METUAYN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(F) + (0.02F)^2^ + 0.7]' 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) + (0.02F)^2^ + 0.7]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3543.0(7)
_cod_database_code               2006024