Polyphenylbiphenyls and Polyphenylfluorenes
Ling Tong; Heidi Lau; Douglas M. Ho; Robert A. Pascal; Journal of the American Chemical Society 120 (1998) 6000–6006; doi:10.1021/ja980322r

data_4116742
_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_structural     'C~69~H~50~ . 0.5C~3~H~6~O '
_chemical_formula_sum            'C70.5 H53 O0.5'
_chemical_formula_weight         908.13
_chemical_name_systematic
; 
 2,3,5,6,7,8,9-Heptaphenyl-1,4-di(p-tolyl)fluorene . 0.5Acetone Solvate
;
_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
_cell_angle_alpha                83.891(9)
_cell_angle_beta                 83.790(10)
_cell_angle_gamma                81.373(7)
_cell_formula_units_Z            2
_cell_length_a                   13.771(1)
_cell_length_b                   14.170(1)
_cell_length_c                   14.233(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.025
_cell_measurement_theta_min      8.788
_cell_volume                     2718.3(5)
_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      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.1647
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7473
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        4.35
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    none
_exptl_crystal_description       Plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.685
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'xyz riding, U(H) = 1.2U(C), 1.5U(Cmethyl)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.732
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_obs          0.0507
_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/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1294
_refine_ls_wR_factor_obs         0.0989
_reflns_number_observed          2316
_reflns_number_total             7112
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja980322r_4.cif
_cod_data_source_block           97076
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0451P)^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^)+(0.0451P)^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_original_cell_volume        2718.5(5)
_cod_original_formula_sum        'C70.50 H53 O0.50'
_cod_database_code               4116742