5,6,7,8,9,10,11,12,18,19,21,22-Dodecahydro-8,9:18,19-dibenzo-1,4,7-trioxa-11,16-diazacyclononadeca-10,16-diene
Hökelek, Tuncer; Kılıç, Zeynel; Bi̇lge, Selen; Acta Crystallographica Section C 55 (1999) 381–383; doi:10.1107/S0108270198013687

data_2008274
_publ_section_title
5,6,7,8,9,10,11,12,18,19,21,22-Dodecahydro-8,9:18,19-dibenzo-1,4,7-trioxa-11,16-diazacyclononadeca-10,16-diene
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              381
_journal_page_last               383
_journal_paper_doi               10.1107/S0108270198013687
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C22 H26 N2 O3'
_chemical_formula_sum            'C22 H26 N2 O3'
_chemical_formula_weight         366.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0010(10)
_cell_length_b                   15.6390(10)
_cell_length_c                   16.4050(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2047.3(3)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4627
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0793
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_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         0.20
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3490
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1 / [\s(F^2^) + (0.02 F)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          3490
_reflns_number_total             4142
_reflns_observed_criterion       'F > 0'
_cod_data_source_file            ka1300.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1 / [\s(F^2^) + (0.02 F)^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^) + (0.02 F)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2008274