Synthesis, Crystal Structure, and Transistor Performance of Tetracene Derivatives
Hyunsik Moon; Roswitha Zeis; Evert-Jan Borkent; Celine Besnard; Andrew J. Lovinger; Theo Siegrist; Christian Kloc; Zhenan Bao; Journal of the American Chemical Society 126 (2004) 15322–15323; doi:10.1021/ja045208p

data_4113218
_publ_contact_author_address
;Department of Chemical Engineering, Stanford University,
Stanford, California 94305
;
_publ_contact_author_email       zbao@chemeng.stanford.edu
_publ_contact_author_name        'Zhenan Bao'
_publ_section_title
;
 Synthesis, Crystal Structure, and Transistor Performance of Tetracene
 Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15322
_journal_page_last               15323
_journal_paper_doi               10.1021/ja045208p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         ' C18 H11 Cl1 '
_chemical_formula_sum            'C18 H11 Cl'
_chemical_formula_weight         262.66
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-07-05
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 93.868(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7752(15)
_cell_length_b                   14.371(2)
_cell_length_c                   8.0670(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     1246.3(3)
_computing_cell_refinement
;
  USER DEFINED 6
;
_computing_data_collection
;
  DATA COLLECTION
;
_computing_data_reduction
;
  USER DEFINED 5
;
_computing_molecular_graphics
;
  CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
  CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
  CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
  SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
;
Unknown
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26776
_diffrn_reflns_theta_full        30.497
_diffrn_reflns_theta_max         32.102
_diffrn_reflns_theta_min         2.835
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.4
_exptl_crystal_description       ' platelet '
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1525
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2112
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.038350
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
  Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
  [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
  where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
  Method = Robust Weighting (Prince, 1982)
  W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
  A~i~ are:
  0.409 0.413 0.193
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1440
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0418
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                1092
_reflns_number_total             4126
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ja045208psi.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating _atom_type_symbol data item values to establish relationships between
 rows in different loops.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C18 H11 Cl1 '
_cod_database_code               4113218