Colour selective organic photodetectors utilizing ketocyanine-cored dendrimers
Ross D. Jansen-van Vuuren; Almantas Pivrikas; Ajay K. Pandey; Paul L. Burn; Journal of Materials Chemistry C 1 (2013) 3532–3543; doi:10.1039/C3TC30472H

data_7233221
_publ_section_title
;
 Colour selective organic photodetectors utilizing ketocyanine-cored
 dendrimers
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3532
_journal_page_last               3543
_journal_paper_doi               10.1039/C3TC30472H
_journal_volume                  1
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C31 H34 N2 O1),0.5(H2O) '
_chemical_formula_sum            'C31 H35 N2 O1.5'
_chemical_formula_weight         459.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.150(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0893(19)
_cell_length_b                   15.523(2)
_cell_length_c                   15.895(3)
_cell_measurement_reflns_used    1699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.6896
_cell_measurement_theta_min      4.0479
_cell_measurement_wavelength     1.5418
_cell_volume                     2641.1(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0696
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0963682
_diffrn_orient_matrix_UB_12      -0.0369271
_diffrn_orient_matrix_UB_13      0.0798038
_diffrn_orient_matrix_UB_21      0.1063427
_diffrn_orient_matrix_UB_22      0.026791
_diffrn_orient_matrix_UB_23      -0.0404066
_diffrn_orient_matrix_UB_31      0.0080689
_diffrn_orient_matrix_UB_32      0.088161
_diffrn_orient_matrix_UB_33      0.0458135
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11637
_diffrn_reflns_theta_full        62.5
_diffrn_reflns_theta_max         62.5
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.63412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.763
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                2009
_reflns_number_total             4143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mat-Chem-C-2013-1-3532.cif
_cod_data_source_block           541rv1
_cod_original_cell_volume        2641.0(7)
_cod_original_formula_sum        'C31 H35 N2 O1.50'
_cod_database_code               7233221