Discovery of two new phases of zirconium tetrakis(8-hydroxyquinolinolate): synthesis, crystal structure and their electron transporting characteristics in organic light emitting diodes (OLEDs)
Kathirgamanathan, Poopathy; Surendrakumar, Sivagnanasundram; Antipan-Lara, Juan; Ravichandran, Seenivasagam; Reddy, Vanga R.; Ganeshamurugan, Subramaniam; Kumaraverl, Muttulingam; Arkley, Vincent; Blake, Alexander J.; Bailey, Daniel; Journal of Materials Chemistry 21 (2011) 1762–; doi:10.1039/c0jm02644a

data_7205557
_publ_section_title
;
 Discovery of two new phases of zirconium
 tetrakis(8-hydroxyquinolinolate): synthesis, crystal structure and
 their electron transporting characteristics in organic light emitting
 diodes (OLEDs)
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1762
_journal_paper_doi               10.1039/c0jm02644a
_journal_volume                  21
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C36 H24 N4 O4 Zr'
_chemical_formula_sum            'C36 H24 N4 O4 Zr'
_chemical_formula_weight         667.81
_space_group_IT_number           14
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2179(7)
_cell_length_b                   14.6724(10)
_cell_length_c                   17.2101(12)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    150
_cell_measurement_theta_max      18.48
_cell_measurement_theta_min      2.29
_cell_volume                     2822.7(3)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ?'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17566
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.56
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[\S^2^(FO^2^)+(0.036P)^2^] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4523
_reflns_number_total             6421
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            C0JM02644A.TXT
_cod_data_source_block           alpha-zrq4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205557