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_7205558
_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           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1120(7)
_cell_length_b                   8.2920(3)
_cell_length_c                   17.3925(6)
_cell_measurement_reflns_used    10322
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.34
_cell_volume                     2900.52(18)
_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      300
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.040
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17182
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_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          0.30
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_refine_diff_density_max         0.54
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[\S^2^(FO^2^)+(0.038P)^2^] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                5811
_reflns_number_total             6522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0JM02644A.TXT
_cod_data_source_block           beta-zrq4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2900.53(18)
_cod_database_code               7205558