A Codeposition Route to CuI-Pyridine Coordination Complexes for Organic Light-Emitting Diodes
Zhiwei Liu; Munzarin F. Qayyum; Chao Wu; Matthew T. Whited; Peter I. Djurovich; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Mark E. Thompson; Journal of the American Chemical Society 133 (2011) 3700–3703; doi:10.1021/ja1065653

data_4105767
_publ_contact_author_address
;Department of Chemistry
University of Southern California
Los Angeles, CA 90089
;
_publ_contact_author_email       met@usc.edu
_publ_contact_author_fax         '(+1) 213-740-8594'
_publ_contact_author_name        'Mark E. Thompson'
_publ_section_title
;
 A Codeposition Route to CuI-Pyridine Coordination Complexes for Organic
 Light-Emitting Diodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3700
_journal_page_last               3703
_journal_paper_doi               10.1021/ja1065653
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C116 H76 Cu4 I4 N12, 3(C H2 Cl2)'
_chemical_formula_sum            'C119 H82 Cl6 Cu4 I4 N12'
_chemical_formula_weight         2654.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.259(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.281(3)
_cell_length_b                   14.6355(14)
_cell_length_c                   31.244(4)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      26.3629
_cell_measurement_theta_min      2.2051
_cell_volume                     10889(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            93046
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.107
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.994
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         24581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                15242
_reflns_number_total             24581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1065653_si_002.cif
_cod_data_source_block           zl21
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4105767