14-(2,3-Dichlorophenyl)-9,10-dimethylbenzimidazo[1,2-<i>a</i>]benzo[<i>f</i>][1,8]naphthyridine-6-carbonitrile
Tarasov, Andrii V.; Volovnenko, Tatyana A.; Zubatyuk, Roman I.; Shishkin, Oleg V.; Volovenko, Yulian M.; Acta Crystallographica Section E 65 (2009) o792–; doi:10.1107/S1600536809008447

data_2221500
_publ_section_title
14-(2,3-Dichlorophenyl)-9,10-dimethylbenzimidazo[1,2-<i>a</i>]benzo[<i>f</i>][1,8]naphthyridine-6-carbonitrile
_journal_coeditor_code           SJ2589
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o792
_journal_paper_doi               10.1107/S1600536809008447
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H16 Cl2 N4'
_chemical_formula_moiety         'C27 H16 Cl2 N4'
_chemical_formula_sum            'C27 H16 Cl2 N4'
_chemical_formula_weight         467.34
_chemical_name_systematic
;
14-(2,3-Dichlorophenyl)-9,10-dimethylbenzimidazo[1,2-
<i>a</i>]benzo[<i>f</i>][1,8]naphthyridine-6-carbonitrile
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.985(9)
_cell_angle_beta                 75.986(8)
_cell_angle_gamma                85.438(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5588(8)
_cell_length_b                   11.0751(13)
_cell_length_c                   12.2332(11)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5657
_cell_measurement_theta_min      2.6577
_cell_volume                     1095.8(2)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur-3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            20237
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'Pale orange'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2405
_reflns_number_total             4290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2589.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1095.77(19)
_cod_database_code               2221500
_cod_database_fobs_code          2221500