3,12-Dimesityl-6,8-dimethyl-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^2,6^]trideca-3,7,11-triene and 3,12-Dimesityl-6,8,13-trimethyl-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^2,6^]trideca-3,7,11-triene
Pierrot, M.; Giorgi, M.; El Messaoudi, M.; Hasnaoui, A.; El Aatmani, M.; Lavergne, J. P.; Acta Crystallographica Section C 52 (1996) 736–739; doi:10.1107/S0108270195013126

data_2004656
_publ_section_title
;3,12-Dimesityl-6,8-dimethyl-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^2,6^]trideca-3,7,11-triene
 and
 3,12-Dimesityl-6,8,13-trimethyl-5,10-dioxa-1,2,4,11-tetraazatricyclo[7.3.1.0^2,6^]trideca-3,7,11-triene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              736
_journal_page_last               739
_journal_paper_doi               10.1107/S0108270195013126
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C28 H34 N4 O2'
_chemical_formula_sum            'C28 H34 N4 O2'
_chemical_formula_weight         458.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                105.29(5)
_cell_angle_beta                 94.07(5)
_cell_angle_gamma                112.20(5)
_cell_formula_units_Z            2
_cell_length_a                   9.894(3)
_cell_length_b                   9.908(3)
_cell_length_c                   14.780(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     1270.2(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SDP-Plus (Frenz, 1985)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4125
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     409
_refine_ls_number_reflns         2538
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2538
_reflns_number_total             3950
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1199.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1270.0(10)
_cod_database_code               2004656