New Phosphorescent Polynuclear Cu(I) Compounds Based on Linear and Star-Shaped 2-(2'-Pyridyl)benzimidazolyl Derivatives: Syntheses, Structures, Luminescence, and Electroluminescence
Wen Li Jia; Theresa MCormick; Ye Tao; Jian-Ping Lu; Suning Wang; Inorganic Chemistry 44 (2005) 5706–5712; doi:10.1021/ic0504893

data_4309337
_publ_section_title
;
New Phosphorescent Polynuclear Cu(I) Compounds Based on Linear and
Star-Shaped 2-(2'-Pyridyl)benzimidazolyl Derivatives: Syntheses,
Structures, Luminescence, and Electroluminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5706
_journal_page_last               5712
_journal_paper_doi               10.1021/ic0504893
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C117 H100 B2 Cl16 Cu2 F8 N6 P4'
_chemical_formula_weight         2629.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.050(7)
_cell_angle_beta                 92.137(8)
_cell_angle_gamma                100.115(7)
_cell_formula_units_Z            2
_cell_length_a                   10.753(4)
_cell_length_b                   12.997(5)
_cell_length_c                   21.737(9)
_cell_measurement_temperature    180(2)
_cell_volume                     2969(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17180
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'light yello'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0960P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                5671
_reflns_number_total             11686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0504893si20050515_032134.cif
_cod_data_source_block           jia86
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309337