2,5,8-Trioxa-16,20-diazatricyclo[20.4.0.0^9,14^]hexacosa-9,11,13,15,20,22,24,26-octaene
Hökelek, Tuncer; Kılıç, Zeynel; Bilge, Selen; Acta Crystallographica Section C 55 (1999) 248–250; doi:10.1107/S0108270198012281

data_2008178
_publ_section_title
2,5,8-Trioxa-16,20-diazatricyclo[20.4.0.0^9,14^]hexacosa-9,11,13,15,20,22,24,26-octaene
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              248
_journal_page_last               250
_journal_paper_doi               10.1107/S0108270198012281
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C21 H24 N2 O3'
_chemical_formula_sum            'C21 H24 N2 O3'
_chemical_formula_weight         352.432
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.901(2)
_cell_length_b                   15.7850(10)
_cell_length_c                   8.012(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     1863.0(6)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2030
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1688
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.5131
_exptl_crystal_density_method    none
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1279
_refine_ls_R_factor_obs          0.0691
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^ + (0.02F)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0750
_reflns_number_observed          1279
_reflns_number_total             1882
_reflns_observed_criterion       F>1.5\s(F)
_cod_data_source_file            os1040.cif
_cod_data_source_block           os1040
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F)^2^ + (0.02F)^2^ +
1.0]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\s(F)^2^ +
(0.02F)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008178