Crystal and molecular structures of diazapyrenes and a study of π···π interactions
Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo; Acta Crystallographica Section B 55 (1999) 55–69; doi:10.1107/S0108768198006557

data_2003030
_publ_section_title
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 Crystal and molecular structures of diazapyrenes and a study of
 \p&#x00B7;&#x00B7;&#x00B7;\p interactions
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              55
_journal_page_last               69
_journal_paper_doi               10.1107/S0108768198006557
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C16 H12 N2'
_chemical_formula_weight         232.286
_chemical_name_systematic
;
5,10-dimethyl-4,9-diazapyrene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0246(5)
_cell_length_b                   15.5147(5)
_cell_length_c                   9.1453(9)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295(3)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      11
_cell_volume                     560.10(9)
_computing_cell_refinement
'CAD4 (Enraf Nonius 1988) software <CELDIM> routine'
_computing_data_collection       'EXPRESS-CAD4 (Enraf Nonius 1992) software'
_computing_data_reduction        'HELENA (Spek, 1994)'
_computing_molecular_graphics
;
PLATON93 (Spek, 1982, 1990) & ORTEP (Johnson, 1965), PLUTON93 (Spek 1991)
;
_computing_publication_material  'PLATON93 (Spek 1982, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985, 1990)'
_diffrn_ambient_temperature      295(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focused sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1297
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         74.19
_diffrn_reflns_theta_min         5.70
_diffrn_standards_interval_count 41
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.60
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       needle
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.629
_refine_ls_goodness_of_fit_obs   0.660
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_restrained_S_obs      0.660
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         -0.031
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1673P)^2^+0.5865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4272
_refine_ls_wR_factor_obs         0.1281
_reflns_number_observed          425
_reflns_number_total             1135
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na0085.cif
_cod_data_source_block           DIAZA1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1673P)^2^+0.5865P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1673P)^2^+0.5865P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        560.10(10)
_cod_database_code               2003030