9,10-Bis{2-[4-(<i>N</i>,<i>N</i>-diphenylamino)phenyl]ethynyl}anthracene
Venkataraman, D.; Wang, P.-W.; Moore, J. S.; Acta Crystallographica Section C 53 (1997) 241–243; doi:10.1107/S0108270196012620

data_2005908
_publ_contact_author
;
Jeffrey S. Moore
Departments of Chemistry and
Materials Science & Engineering and
The Beckman Institute for Advanced Science and Technology
University of Illinois
600 South Mathews Avenue, Box 55-5
Urbana, Illinois  61801
USA
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_publ_section_title
;
 9,10-Bis{2-[4-(<i>N</i>,<i>N</i>-diphenylamino)phenyl]ethynyl}anthracene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              241
_journal_page_last               243
_journal_paper_doi               10.1107/S0108270196012620
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C54 H36 N2'
_chemical_formula_moiety         'C54 H36 N2'
_chemical_formula_structural     'C108 H72 N4'
_chemical_formula_sum            'C54 H36 N2'
_chemical_formula_weight         712.85
_chemical_name_common            wwanthra
_chemical_name_systematic
;
9,10-bis[2-ethynyl(4-N,N-diphenylamino)phenyl]anthracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.582(2)
_cell_length_b                   9.407(2)
_cell_length_c                   18.429(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.94
_cell_measurement_theta_min      9.36
_cell_volume                     1908.1(7)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CAD4 Software and PROFILE (Blessing, Coppens & Becker, 1972)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  'CIFTAB SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w-\q scan profiles'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2958
_diffrn_reflns_theta_max         23.47
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.09
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment
; H-atom coordinates refined, U~eq~(H) constrained to single free variable
and refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.057P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1228
_refine_ls_wR_factor_obs         0.1057
_reflns_number_observed          2042
_reflns_number_total             2802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1186.cif
_cod_data_source_block           w45qa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.057P)^2^+0.3764P] 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^)+(0.057P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005908