A Two-Dimensional Polymer from the Anthracene Dimer and Triptycene Motifs
Radha Bhola; Payam Payamyar; Daniel J. Murray; Bharat Kumar; Aaron J. Teator; Martin U. Schmidt; Sonja M. Hammer; Animesh Saha; Junji Sakamoto; A. Dieter Schlüter; Benjamin T. King; Journal of the American Chemical Society 135 (2013) 14134–14141; doi:10.1021/ja404351p

data_4120824
_publ_section_title
;
 A Two-Dimensional Polymer from the Anthracene Dimer and Triptycene Motifs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14134
_journal_page_last               14141
_journal_paper_doi               10.1021/ja404351p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         '(C44 H26), 3(C2 H4 Br2)'
_chemical_formula_sum            'C50 H38 Br6'
_chemical_formula_weight         1118.20
_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-97
_cell_angle_alpha                74.965(4)
_cell_angle_beta                 84.177(4)
_cell_angle_gamma                81.550(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9562(17)
_cell_length_b                   16.429(4)
_cell_length_c                   19.163(5)
_cell_measurement_reflns_used    1801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.339
_cell_measurement_theta_min      2.203
_cell_volume                     2087.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41168
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    5.799
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.2600
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       Block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9544
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0954
_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^)+(0.1151P)^2^+43.4234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2780
_refine_ls_wR_factor_ref         0.2939
_reflns_number_gt                6331
_reflns_number_total             9544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404351p_si_002_4.cif
_cod_data_source_block           b_96_0m
_cod_database_code               4120824