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_4309335
_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            'C116 H96 B2 Cu2 F8 N6 P4'
_chemical_formula_weight         1998.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 98.577(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.941(7)
_cell_length_b                   10.920(5)
_cell_length_c                   29.012(13)
_cell_measurement_temperature    296(2)
_cell_volume                     4994(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.1080
_diffrn_reflns_av_sigmaI/netI    0.2395
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34315
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .5
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.2471
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2124
_reflns_number_gt                3057
_reflns_number_total             11660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0504893si20050515_032104.cif
_cod_data_source_block           4tm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4309335