Effects of alkoxy substitution on the crystal structure of 2,3-bis[(E)-4-(diethylamino)-2-alkoxybenzylideneamino]fumaronitrile derivatives
Kim, Byung-Soon; Jindo, Takumi; Eto, Ryohei; Shinohara, Yohei; Son, Young-A; Kim, Sung-Hoon; Matsumoto, Shinya; CrystEngComm 13 (2011) 5374–; doi:10.1039/c1ce05198a

data_7206389
_publ_section_title
;
 Effects of alkoxy substitution on the crystal structure of
 2,3-bis[(E)-4-(diethylamino)-2-alkoxybenzylideneamino]fumaronitrile
 derivatives
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5374
_journal_paper_doi               10.1039/c1ce05198a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C40 H58 N6 O2'
_chemical_formula_sum            'C40 H58 N6 O2'
_chemical_formula_weight         654.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                80.067(3)
_cell_angle_beta                 88.748(4)
_cell_angle_gamma                78.422(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1103(5)
_cell_length_b                   9.1024(6)
_cell_length_c                   14.0291(10)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    296
_cell_measurement_theta_max      67.69
_cell_measurement_theta_min      3.20
_cell_volume                     999.30(12)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9085
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             356.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3422
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2376
_reflns_number_gt                875
_reflns_number_total             3422
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1ce05198a.txt
_cod_data_source_block           dye6
_cod_database_code               7206389