Tris{2-[(3-thienyl)methylideneamino]ethyl}amine
Işıklan, Muhammet; Pramanik, Avijit; Fronczek, Frank R.; Hossain, Md. Alamgir; Acta Crystallographica Section E 66 (2010) o2739–o2740; doi:10.1107/S1600536810039206

data_2228183
_publ_section_title
;
 Tris{2-[(3-thienyl)methylideneamino]ethyl}amine
;
_journal_coeditor_code           ZQ2062
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2739
_journal_page_last               o2740
_journal_paper_doi               10.1107/S1600536810039206
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H24 N4 S3'
_chemical_formula_moiety         'C21 H24 N4 S3'
_chemical_formula_sum            'C21 H24 N4 S3'
_chemical_formula_weight         428.62
_chemical_name_systematic
;
Tris{2-[(3-thienyl)methylideneamino]ethyl}amine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 96.150(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.694(3)
_cell_length_b                   9.2529(10)
_cell_length_c                   16.427(2)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      5.0
_cell_volume                     4336.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13414
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         68.3
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.537
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.00060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+7.6616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3571
_reflns_number_total             3884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228183
_cod_database_fobs_code          2228183