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_7235434
_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            'C38 H38 N2 O6'
_chemical_formula_weight         618.70
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.090(11)
_cell_angle_beta                 80.490(11)
_cell_angle_gamma                62.786(16)
_cell_formula_units_Z            2
_cell_length_a                   8.4404(13)
_cell_length_b                   8.8932(14)
_cell_length_c                   24.019(3)
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6250
_cell_measurement_theta_min      3.4225
_cell_volume                     1577.6(5)
_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'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, 
J.A.K. Howard, H. Puschmann, in preparation, 2011)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -49.00   41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   57.0000  150.0000 90

  2 omega  -97.00   -3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000 -180.0000 94

  3 omega  -90.00    0.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -77.0000  -90.0000 90

  4 omega  -56.00   42.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   77.0000   30.0000 98

  5 omega -104.00  -73.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  179.0000 -180.0000 31

  6 omega  -96.00   -6.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -57.0000   30.0000 90

;
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.1366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13926
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.8994
_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            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
; 
needle : The crystal is clearly too long to obtain satisfying results. Du to the crystal nature, it was impossible to cut it perpendicular to the needle axis. Consequently, we run an analytical absorption correction with the real dimensions. 
;
_exptl_crystal_F_000             656
_exptl_crystal_size_max          1.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0818
_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^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                3381
_reflns_number_total             6431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00052h2.cif
_cod_data_source_block           dd1
_cod_original_cell_volume        1577.7(4)
_cod_database_code               7235434