2-[(1<i>Z</i>)-(9-Ethyl-9<i>H</i>-carbazol-3-yl)methyleneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile–benzene (2/1)
Fun, Hoong-Kun; Goh, Jia Hao; Asiri, Abdullah M.; Khan, Salman A.; Khan, Khalid A.; Acta Crystallographica Section E 66 (2010) o1200–o1201; doi:10.1107/S1600536810014947

data_2225800
_publ_section_title
;
 2-[(1<i>Z</i>)-(9-Ethyl-9<i>H</i>-carbazol-3-yl)methyleneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile--benzene
 (2/1)
;
_journal_coeditor_code           CI5065
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1200
_journal_page_last               o1201
_journal_paper_doi               10.1107/S1600536810014947
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2C24 H21 N3 S, C6 H6'
_chemical_formula_moiety         '2(C24 H21 N3 S), C6 H6'
_chemical_formula_sum            'C27 H24 N3 S'
_chemical_formula_weight         422.55
_chemical_name_systematic
;
2-[(1<i>Z</i>)-(9-Ethyl-9<i>H</i>-carbazol-3-yl)methyleneamino]-4,5,6,7-
tetrahydro-1-benzothiophene-3-carbonitrile--benzene (2/1)
;
_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                81.8410(10)
_cell_angle_beta                 77.0830(10)
_cell_angle_gamma                83.8640(10)
_cell_formula_units_Z            4
_cell_length_a                   11.48160(10)
_cell_length_b                   13.7322(2)
_cell_length_c                   14.8358(2)
_cell_measurement_reflns_used    6974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.36
_cell_volume                     2250.00(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48693
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         13169
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          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^)+(0.0574P)^2^+0.4624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                6227
_reflns_number_total             13169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5065.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 
;
_cod_database_code               2225800
_cod_database_fobs_code          2225800