Polymorphism and the influence of crystal structure on the luminescence of the opto-electronic material 4,4′-bis(9-carbazolyl)biphenyl
Gleason, Cody J.; Cox, Jordan M.; Walton, Ian M.; Benedict, Jason B.; CrystEngComm 16 (2014) 7621–; doi:10.1039/C4CE01056F

data_7235418
_publ_section_title
;
 Polymorphism and the influence of crystal structure on the luminescence
 of the opto-electronic material 4,4&#x2032;-bis(9-carbazolyl)biphenyl
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7621
_journal_paper_doi               10.1039/C4CE01056F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C36 H24 N2'
_chemical_formula_sum            'C36 H24 N2'
_chemical_formula_weight         484.57
_chemical_name_systematic        4,4'-bis(9-carbazolyl)biphenyl
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0076(10)
_cell_length_b                   7.3919(4)
_cell_length_c                   36.337(2)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.808
_cell_measurement_theta_min      2.242
_cell_volume                     4836.8(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            55469
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.893
_diffrn_reflns_theta_min         1.592
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1822 before and 0.0902 after correction. The Ratio of minimum to maximum transmission is 0.8330. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_preparation
'The powdered form of 4,4'-bis(9-carbazolyl)biphenyl 97% pure was obtained from Sigma Aldrich and used without further purification.'
_exptl_crystal_recrystallization_method
'The sample was crystallized by slow diffusion of methanol layered upon a saturated solution of dimethylformamide over 20 days.'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+3.1477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4413
_reflns_number_total             5766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce01056f2.cif
_cod_data_source_block           gamma-CBP
_cod_original_cell_volume        4836.9(5)
_cod_database_code               7235418
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C23(H23), C15(H15), C35(H35), C2(H2), C17(H17), C21(H21),
 C20(H20), C34(H34), C22(H22), C16(H16), C10(H10), C11(H11), C5(H5), C3(H3),
 C8(H8), C9(H9), C4(H4), C29(H29), C33(H33), C27(H27), C32(H32), C28(H28)
;
_shelx_res_checksum              9410
_olex2_exptl_crystal_mounting_method 'In oil'
_olex2_submission_special_instructions 'No special instructions were received'