Photovoltaic Properties of Zn, Al, La, Sm, and Yb Complexes with o-Iminobenzoquinone Ligands
Maleev, A. A.; Trofimova, O.Yu.; Pushkarev, A.P.; Somov, N.V.; Travkin, V.V.; Pakhomov, G.L.; Piskunov, A.V.; Bochkareva, M.N.; Nanotechnologies in Russia 10 (2015) 613–620; doi:10.1134/S1995078015040138

data_1564816
_publ_section_title
;
 Photovoltaic Properties of Zn, Al, La, Sm, and Yb Complexes with
 o-Iminobenzoquinone Ligands
;
_journal_issue                   7-8
_journal_name_full
;
 Nanotechnologies in Russia
;
_journal_page_first              613
_journal_page_last               620
_journal_paper_doi               10.1134/S1995078015040138
_journal_volume                  10
_journal_year                    2015
_chemical_formula_sum            'C84 H120 La N3 O6'
_chemical_formula_weight         1406.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-12-22T12:51:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.5511(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.53204(18)
_cell_length_b                   28.1457(3)
_cell_length_c                   23.0424(3)
_cell_measurement_temperature    298(2)
_cell_volume                     8494.6(2)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
        (compiled Apr 21 2008,18:23:10)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0302
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21624
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        44.767
_diffrn_reflns_theta_max         44.767
_diffrn_reflns_theta_min         3.714
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
        I/sigma threshold for reflections     =   5.000
        Delta(U)/lambda**2                    =   0.000
        Highest even order spherical harmonic =       6
        Highest odd  order spherical harmonic =       3
;
_exptl_crystal_density_diffrn    1.1
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         6697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0
_reflns_number_gt                5494
_reflns_number_total             6697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tmpg7h98gb4
_cod_data_source_block           c5_(ono)3la
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564816