An Octamethyldibenzotetraaza[14]annulene
Buzatu, D. A.; Nolan, S. P.; Stevens, E. D.; Acta Crystallographica Section C 51 (1995) 1855–1857; doi:10.1107/S0108270194014708

data_2003878
_publ_section_title
;
 An Octamethyldibenzotetraaza[14]annulene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1855
_journal_page_last               1857
_journal_paper_doi               10.1107/S0108270194014708
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C26 H32 N4'
_chemical_formula_weight         400.57
_chemical_name_systematic
; 7,16-dihydro-2,3,6,8,11,12,15,17-octamethyldibenzo[b,i][1,4,8,11]-
  tetraazacyclotetradecine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 96.21(2)
_cell_angle_gamma                90.00(4)
_cell_formula_units_Z            8
_cell_length_a                   20.569(8)
_cell_length_b                   11.300(6)
_cell_length_c                   19.179(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      22
_cell_measurement_theta_min      15
_cell_volume                     4432(3)
_computing_cell_refinement
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'MolEN LSFM (Fair, 1990)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2308
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        -3.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_meas      1.20(2)
_exptl_crystal_density_method
;
flotation in aqueous zinc chloride solution
;
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.1664
_refine_diff_density_min         -0.1972
_refine_ls_extinction_coef       0.55E-6(6)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.911
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     408
_refine_ls_number_reflns         1436
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          1436
_reflns_number_total             2164
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            cr1112.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
0.0016F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4431(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003878