2,2'',3,3'',4,4'',5,5''-Octaphenyl-1,1':4',1''-terphenyl and 2',3',5',6'-tetrafluoro-2,2'',3,3'',4,4'',5,5''-octaphenyl-1,1':4',1''-terphenyl
Budy, Stephen M.; Nichol, Gary S.; Loy, Douglas A.; Acta Crystallographica Section C 68 (2012) o23–o27; doi:10.1107/S0108270111051900

data_2018342
_publ_section_title
;
 2,2'',3,3'',4,4'',5,5''-Octaphenyl-1,1':4',1''-terphenyl and
 2',3',5',6'-tetrafluoro-2,2'',3,3'',4,4'',5,5''-octaphenyl-1,1':4',1''-terphenyl
;
_journal_coeditor_code           EG3079
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o23
_journal_page_last               o27
_journal_paper_doi               10.1107/S0108270111051900
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C66 H46'
_chemical_formula_moiety         'C66 H46'
_chemical_formula_sum            'C66 H46'
_chemical_formula_weight         839.03
_chemical_name_systematic
;
2,2'',3,3'',4,4'',5,5''-Octaphenyl-1,1':4',1''-terphenyl
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.479(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.674(2)
_cell_length_b                   33.336(6)
_cell_length_c                   11.816(2)
_cell_measurement_reflns_used    1620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.46
_cell_measurement_theta_min      2.44
_cell_volume                     4596.8(14)
_computing_cell_refinement
'CELL_NOW  (Sheldrick, 2004) and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008<i>b</i>), publCIF (Westrip, 2010) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube with Miracol optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40040
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0529P)^2^+0.7543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                8284
_reflns_number_total             11292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3079.cif
_cod_data_source_block           I
_cod_original_cell_volume        4597.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018342
_cod_database_fobs_code          2018342