New semiconducting naphthalene bisimides N-substituted with alkoxyphenyl groups: spectroscopic, electrochemical, structural and electrical properties
Rybakiewicz, Renata; Tszydel, Izabela; Zapala, Joanna; Skorka, Lukasz; Wamil, Damian; Djurado, David; Pécaut, Jacques; Ulanski, Jacek; Zagorska, Malgorzata; Pron, Adam; RSC Adv. 4 (2014) 14089–; doi:10.1039/C4RA00052H

data_7235435
_publ_section_title
;
 New semiconducting naphthalene bisimides N-substituted with alkoxyphenyl
 groups: spectroscopic, electrochemical, structural and electrical
 properties
;
_journal_issue                   27
_journal_name_full               'RSC Adv.'
_journal_page_first              14089
_journal_paper_doi               10.1039/C4RA00052H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C42 H46 N2 O6'
_chemical_formula_weight         674.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.434(6)
_cell_angle_beta                 95.114(7)
_cell_angle_gamma                100.318(7)
_cell_formula_units_Z            1
_cell_length_a                   5.2267(5)
_cell_length_b                   7.6170(5)
_cell_length_c                   22.3732(18)
_cell_measurement_reflns_used    1042
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4872
_cell_measurement_theta_min      3.4920
_cell_volume                     865.34(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   19.00   84.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   57.0000  -60.0000 65

  2 omega    5.00   79.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051   57.0000   30.0000 74

  3 omega  -95.00    0.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239  -77.0000   90.0000 95

  4 omega  -53.00   36.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000 -150.0000 89

  5 omega    5.00   43.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.1239   77.0000  120.0000 38

  6 omega  -47.00   24.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4051  -37.0000  -30.0000 71

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9191
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0790
_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^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2525
_reflns_number_total             5214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00052h2.cif
_cod_data_source_block           jz_oct
_cod_original_cell_volume        865.34(12)
_cod_database_code               7235435