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_1501769
_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'
_chemical_formula_sum            'C18 H19 N3'
_chemical_formula_weight         277.36
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 San341 (Mario)
;
_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                84.5760(10)
_cell_angle_beta                 73.338(2)
_cell_angle_gamma                75.8810(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6934(2)
_cell_length_b                   9.7091(3)
_cell_length_c                   11.3685(3)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.814
_cell_measurement_wavelength     0.71073
_cell_volume                     788.67(4)
_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)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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      -0.782037E-1
_diffrn_orient_matrix_UB_12      0.5745E-2
_diffrn_orient_matrix_UB_13      -0.57785E-1
_diffrn_orient_matrix_UB_21      0.115277
_diffrn_orient_matrix_UB_22      -0.228717E-1
_diffrn_orient_matrix_UB_23      -0.698625E-1
_diffrn_orient_matrix_UB_31      0.26987E-2
_diffrn_orient_matrix_UB_32      -0.103592
_diffrn_orient_matrix_UB_33      0.147133E-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  0.0504
_diffrn_reflns_av_unetI/netI     0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12077
_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        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                2182
_reflns_number_total             3545
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp206204p_si_002.cif
_cod_data_source_block           341p-1
_cod_original_cell_volume        788.68(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501769