Highly Efficient Photorefractive Organic Polymers Based on Benzonitrile Shiff Bases Nonlinear Chromophores
Herrera-Ambriz, Victor-Manuel; Maldonado, José-Luis; Rodríguez, Mario; Castro-Beltrán, Rigoberto; Ramos-Ortíz, Gabriel; Magaña-Vergara, Nancy-Evelyn; Meneses-Nava, Marco-Antonio; Barbosa-García, Oracio; Santillan, Rosa; Farfán, Norberto; Dang, Florian-Xuan; Lacroix, Pascal G.; Ledoux-Rak, Isabelle; The Journal of Physical Chemistry C 115 (2011) 23955–; doi:10.1021/jp206204p

data_1501768
_publ_contact_author
;
      J. L. Maldonado
      Centro de Investigaciones en \'Optica
      Apartado Postal 1-948
      37000 Le\'on, Guanajuato
      M\'exico

;
_publ_section_title
;
 Highly Efficient Photorefractive Organic Polymers Based on Benzonitrile
 Shiff Bases Nonlinear Chromophores
;
_journal_issue                   48
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              23955
_journal_paper_doi               10.1021/jp206204p
_journal_volume                  115
_journal_year                    2011
_chemical_formula_moiety         'C18 H19 N3 O1'
_chemical_formula_sum            'C18 H19 N3 O'
_chemical_formula_weight         293.36
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.7540(10)
_cell_angle_beta                 97.2560(10)
_cell_angle_gamma                116.531(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5560(2)
_cell_length_b                   7.6970(2)
_cell_length_c                   17.4380(8)
_cell_measurement_reflns_used    5753
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.814
_cell_measurement_wavelength     0.71073
_cell_volume                     773.58(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      566(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.164903
_diffrn_orient_matrix_UB_12      -0.609176E-1
_diffrn_orient_matrix_UB_13      -0.270036E-1
_diffrn_orient_matrix_UB_21      -0.397133E-1
_diffrn_orient_matrix_UB_22      -0.108515
_diffrn_orient_matrix_UB_23      0.328651E-1
_diffrn_orient_matrix_UB_31      -0.34713E-1
_diffrn_orient_matrix_UB_32      0.77485E-1
_diffrn_orient_matrix_UB_33      0.399622E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8703
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.13(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.1023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                2117
_reflns_number_total             3402
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp206204p_si_001.cif
_cod_data_source_block           san446
_cod_original_formula_sum        'C18 H19 N3 O1'
_cod_database_code               1501768