The crystal structure of 1,12-diazaperylene, C18H10N2
Kirste, Matthias; Brietzke, Thomas; Holdt, Hans-Jürgen; Schilde, Uwe; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1255–1257; doi:10.1515/ncrs-2019-0385

data_8105998
_publ_section_title
;
 The crystal structure of 1,12-diazaperylene, C18H10N2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1255
_journal_page_last               1257
_journal_paper_doi               10.1515/ncrs-2019-0385
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C18 H10 N2'
_chemical_formula_sum            'C18 H10 N2'
_chemical_formula_weight         254.28
_chemical_melting_point          532.0(10)
_chemical_name_systematic
;
 1,12-diazaperylene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.363(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9297(9)
_cell_length_b                   11.4021(14)
_cell_length_c                   13.3572(15)
_cell_measurement_reflns_used    11943
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      31.88
_cell_measurement_theta_min      2.67
_cell_volume                     1164.5(2)
_computing_cell_refinement       'X-AREA (Stoe, 2015)'
_computing_data_collection       'X-AREA (Stoe, 2015)'
_computing_data_reduction        'X-RED (Stoe, 2015)'
_computing_molecular_graphics
;
 ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
; 
 SHELXL-2014/7 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
; 
 2842 frames, exposure time = 25 s per frame,
 detector distance = 60 mm, \D\w = 0.5 \%
;
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.3 mm diameter'
_diffrn_radiation_monochromator  'graded multilayer mirror'
_diffrn_radiation_source         'Genix Microfocus'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20040
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.163
_diffrn_source_current           1.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9966
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'X-Area (Stoe, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.0549
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.044P)^2^+0.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                1229
_reflns_number_total             2051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0385_suppl.cif
_cod_data_source_block           k12p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '531-533' was changed to
'532.0(10)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105998
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              63499
_shelx_hkl_checksum              50378