Diarylmethylene-bridged 4,4′-(bis(9-carbazolyl))biphenyl: morphological stable host material for highly efficient electrophosphorescence
Jiang, Zuoquan; Xu, Xichen; Zhang, Zhiqiang; Yang, Chuluo; Liu, Zhongyin; Tao, Youtian; Qin, Jingui; Ma, Dongge; Journal of Materials Chemistry 19 (2009) 7661–; doi:10.1039/b910247g

data_7201399
_publ_section_title
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 Diarylmethylene-bridged 4,4&#x2032;-(bis(9-carbazolyl))biphenyl:
 morphological stable host material for highly efficient
 electrophosphorescence
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7661
_journal_paper_doi               10.1039/b910247g
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         '2(C51 H36 N2), C H2 Cl2, C2 H5 OH '
_chemical_formula_sum            'C105 H80 Cl2 N4 O'
_chemical_formula_weight         1484.69
_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                79.161(2)
_cell_angle_beta                 77.551(2)
_cell_angle_gamma                88.507(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1508(11)
_cell_length_b                   12.2571(13)
_cell_length_c                   16.6606(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1987.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.291
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.3095
_reflns_number_gt                5168
_reflns_number_total             6918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910247g.txt
_cod_data_source_block           81021ycl_0m
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7201399