4,4'-[2,2'-(Piperidine-1,4-diyldiethylene)di(tosylimino)]diphthalonitrile
Çoruh, Ufuk; Akdemir, Nesuhi; Ag̃ar, Erbil; Vázquez-López, Ezequiel M.; Erdönmez, Ahmet; Acta Crystallographica Section E 58 (2002) o896–o897; doi:10.1107/S1600536802012308

data_2201554
_publ_section_title
;
 4,4'-[2,2'-(Piperidine-1,4-diyldiethylene)di(tosylimino)]diphthalonitrile
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o896
_journal_page_last               o897
_journal_paper_doi               10.1107/S1600536802012308
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C38 H36 N8 O4 S2'
_chemical_formula_moiety         'C38 H36 N8 O4 S2'
_chemical_formula_sum            'C38 H36 N8 O4 S2'
_chemical_formula_weight         732.89
_chemical_name_systematic
;
4,4'-[2,2'-(Piperidin-1,4-diyldiethylene)di(tosylimino)]diphthalonitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.052(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4238(11)
_cell_length_b                   29.217(4)
_cell_length_c                   7.7120(11)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.39
_cell_volume                     1879.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 1990)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.2298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9948
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        negligiable
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.722
_refine_ls_R_factor_all          0.2177
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                1241
_reflns_number_total             4124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6149.cif
_cod_data_source_block           I
_cod_original_cell_volume        1879.4(5)
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201554
_cod_database_fobs_code          2201554