Azinyl sulfides. LXXXI. 14-Phenyl-7-thiapyrano[2,3-<i>c</i>;6,5-<i>c</i>']diquinoline-14-carbonitrile
Céline Besnard; Christian Kloc; Theo Siegrist; Christer Svensson; Krystian Pluta; Acta Crystallographica Section C 61 (2005) o377–o379; doi:10.1107/S0108270105009832

data_2014948
_publ_section_title
;Azinyl sulfides. LXXXI.
 14-Phenyl-7-thiapyrano[2,3-<i>c</i>;6,5-<i>c</i>']diquinoline-14-carbonitrile
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o377
_journal_page_last               o379
_journal_paper_doi               10.1107/S0108270105009832
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H15 N3 S'
_chemical_formula_moiety         'C26 H15 N3 S'
_chemical_formula_sum            'C26 H15 N3 S'
_chemical_formula_weight         401.47
_chemical_name_systematic
;
14-Phenyl-7-thiapyrano[2,3-c;6,5-c']diquinoline-14-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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.724(2)
_cell_angle_beta                 84.3690(10)
_cell_angle_gamma                84.415(2)
_cell_formula_units_Z            2
_cell_length_a                   7.91350(10)
_cell_length_b                   9.3622(4)
_cell_length_c                   13.3280(5)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     949.59(6)
_computing_cell_refinement
'Please provide missing information and reference'
_computing_data_collection
'Please provide missing information and reference'
_computing_data_reduction        'TWINSOLVE (Rigaku/MSC & Prekat, 2002)'
_computing_molecular_graphics
'Please provide missing information and reference'
_computing_publication_material
'Please provide missing information and reference'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) in WinGX (Farrugia, 1999)'
_computing_structure_solution
'SIR97 (Altomare et al., 1999) in WinGX (Farrugia, 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device       'MARCCD 165 detector'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.996
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        32.86
_diffrn_reflns_theta_max         32.86
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.092P)^2^+0.2098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                1983
_reflns_number_total             2099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1113.cif
_cod_data_source_block           I
_cod_database_code               2014948
_cod_database_fobs_code          2014948