#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:10:50 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301844 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000383
loop_
_publ_author_name
'Ling Tong'
'Heidi Lau'
'Douglas M. Ho'
'Robert A. Pascal'
_publ_section_title
;
Polyphenylbiphenyls and Polyphenylfluorenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6000
_journal_page_last               6006
_journal_paper_doi               10.1021/ja980322r
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety
;
C48 H34
;
_chemical_formula_sum            'C48 H34'
_chemical_melting_point          619.15
_chemical_name_common
;
2,4,6,2'4',6'-Hexaphenyl-1,1'-biphenyl
;
_chemical_name_systematic
;
3',5',4'',6''-Tetraphenyl-1,1':2',1'':2'',1'''-quaterphenyl
;
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.912(2)
_cell_length_b                   16.579(1)
_cell_length_c                   9.737(1)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      14.792
_cell_measurement_theta_min      9.745
_cell_volume                     3375.818
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-93, Siemens SHELXTL'
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      230
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4881
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_crystal_colour            colorless.
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       Prism
_exptl_crystal_preparation       benzene/ethanol
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.826
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    'all hydrogen parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.842
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           5.22
_refine_ls_R_factor_obs          0.0522
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1372
_refine_ls_wR_factor_gt          5.22
_refine_ls_wR_factor_obs         0.1119
_reflns_number_observed          1691
_reflns_number_total             3889
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               5000383
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,-z
3 1/2+x,1/2-y,1/2+z
4 -x,1/2+y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,z
7 -1/2-x,-1/2+y,-1/2-z
8 x,-1/2-y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.0170(2) 0.2500 0.7500 0.045(1) Uani 1 d S .
H1 H -0.0268(15) 0.2500 0.7500 0.063(10) Uiso 1 d S .
C2 C 0.0498(1) 0.2645(1) 0.6310(3) 0.046(1) Uani 1 d . .
H2 H 0.0298(11) 0.2733(14) 0.5406(28) 0.077(8) Uiso 1 d . .
C3 C 0.1156(1) 0.2641(1) 0.6294(2) 0.040(1) Uani 1 d . .
H3 H 0.1387(9) 0.2729(11) 0.5473(22) 0.044(6) Uiso 1 d . .
C4 C 0.1504(1) 0.2500 0.7500 0.036(1) Uani 1 d S .
C5 C 0.2204(1) 0.2500 0.7500 0.036(1) Uani 1 d S .
C6 C 0.2553(1) 0.3047(1) 0.6717(2) 0.041(1) Uani 1 d . .
H6 H 0.2330(9) 0.3466(12) 0.6157(19) 0.043(6) Uiso 1 d . .
C7 C 0.3219(1) 0.3063(1) 0.6707(2) 0.038(1) Uani 1 d . .
C8 C 0.3561(1) 0.2500 0.7500 0.036(1) Uani 1 d S .
C9 C 0.4286(1) 0.2500 0.7500 0.037(1) Uani 1 d S .
C10 C 0.4616(1) 0.3157(1) 0.8043(2) 0.039(1) Uani 1 d . .
C11 C 0.5286(1) 0.3149(1) 0.8028(2) 0.042(1) Uani 1 d . .
H11 H 0.5513(9) 0.3629(12) 0.8480(21) 0.053(6) Uiso 1 d . .
C12 C 0.5629(1) 0.2500 0.7500 0.041(1) Uani 1 d S .
C13 C 0.6349(1) 0.2500 0.7500 0.044(1) Uani 1 d S .
C14 C 0.6691(1) 0.3209(2) 0.7334(3) 0.054(1) Uani 1 d . .
H14 H 0.6459(10) 0.3694(13) 0.7132(24) 0.060(7) Uiso 1 d . .
C15 C 0.7351(1) 0.3205(2) 0.7330(3) 0.069(1) Uani 1 d . .
H15 H 0.7563(12) 0.3703(14) 0.7098(27) 0.082(9) Uiso 1 d . .
C16 C 0.7679(2) 0.2500 0.7500 0.078(1) Uani 1 d S .
H16 H 0.8102(17) 0.2500 0.7500 0.068(11) Uiso 1 d S .
C17 C 0.3527(1) 0.3699(1) 0.5852(2) 0.044(1) Uani 1 d . .
C18 C 0.3326(1) 0.4491(1) 0.6006(3) 0.063(1) Uani 1 d . .
H18 H 0.3001(11) 0.4620(13) 0.6743(24) 0.070(7) Uiso 1 d . .
C19 C 0.3598(1) 0.5095(2) 0.5230(4) 0.097(1) Uani 1 d . .
H19 H 0.3480(12) 0.5644(18) 0.5452(30) 0.103(10) Uiso 1 d . .
C20 C 0.4066(1) 0.4933(2) 0.4307(4) 0.099(1) Uani 1 d . .
H20 H 0.4246(14) 0.5400(18) 0.3805(30) 0.114(11) Uiso 1 d . .
C21 C 0.4261(1) 0.4154(2) 0.4124(3) 0.081(1) Uani 1 d . .
H21 H 0.4563(11) 0.4059(15) 0.3514(24) 0.064(8) Uiso 1 d . .
C22 C 0.3996(1) 0.3540(2) 0.4890(3) 0.056(1) Uani 1 d . .
H22 H 0.4134(10) 0.2976(13) 0.4757(23) 0.059(7) Uiso 1 d . .
C23 C 0.4299(1) 0.3883(1) 0.8656(2) 0.045(1) Uani 1 d . .
C24 C 0.3802(1) 0.3838(2) 0.9605(3) 0.055(1) Uani 1 d . .
H24 H 0.3628(9) 0.3302(13) 0.9896(21) 0.052(6) Uiso 1 d . .
C25 C 0.3509(1) 0.4519(2) 1.0100(3) 0.074(1) Uani 1 d . .
H25 H 0.3182(11) 0.4466(14) 1.0692(25) 0.065(8) Uiso 1 d . .
C26 C 0.3715(2) 0.5282(2) 0.9681(3) 0.076(1) Uani 1 d . .
H26 H 0.3467(12) 0.5733(17) 0.9938(28) 0.088(9) Uiso 1 d . .
C27 C 0.4212(1) 0.5335(2) 0.8817(4) 0.078(1) Uani 1 d . .
H27 H 0.4331(12) 0.5844(17) 0.8511(26) 0.083(9) Uiso 1 d . .
C28 C 0.4507(1) 0.4649(1) 0.8286(3) 0.065(1) Uani 1 d . .
H28 H 0.4880(11) 0.4683(14) 0.7612(25) 0.078(8) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(3) . yes
C2 C3 1.375(3) . yes
C3 C4 1.402(2) . yes
C4 C5 1.465(4) . yes
C5 C6 1.391(2) . yes
C6 C7 1.394(3) . yes
C7 C8 1.406(2) . yes
C7 C17 1.489(3) . yes
C8 C9 1.515(4) . yes
C9 C10 1.394(2) . yes
C10 C11 1.400(3) . yes
C10 C23 1.499(3) . yes
C11 C12 1.391(2) . yes
C12 C13 1.506(4) . yes
C13 C14 1.385(3) . yes
C14 C15 1.381(3) . yes
C15 C16 1.365(3) . yes
C17 C18 1.387(3) . yes
C17 C22 1.382(3) . yes
C18 C19 1.378(3) . yes
C19 C20 1.355(4) . yes
C20 C21 1.367(4) . yes
C21 C22 1.378(3) . yes
C23 C24 1.393(3) . yes
C23 C28 1.389(3) . yes
C24 C25 1.373(3) . yes
C25 C26 1.397(4) . yes
C26 C27 1.340(4) . yes
C27 C28 1.394(3) . yes
C1 H1 0.92(3) . ?
C2 H2 0.99(3) . ?
C3 H3 0.95(2) . ?
C6 H6 1.00(2) . ?
C11 H11 1.03(2) . ?
C14 H14 0.96(2) . ?
C15 H15 0.96(2) . ?
C16 H16 0.89(3) . ?
C18 H18 1.01(2) . ?
C19 H19 0.97(3) . ?
C20 H20 0.99(3) . ?
C21 H21 0.88(2) . ?
C22 H22 0.99(2) . ?
C24 H24 1.00(2) . ?
C25 H25 0.90(2) . ?
C26 H26 0.94(3) . ?
C27 H27 0.93(3) . ?
C28 H28 1.02(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 13401940
