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_4120823
_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(C4 H8 O)'
_chemical_formula_sum            'C56 H50 O3'
_chemical_formula_weight         770.96
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1372(4)
_cell_length_b                   6.3565(2)
_cell_length_c                   20.2635(6)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.725
_cell_measurement_theta_min      2.5215
_cell_volume                     2062.67(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f- and \w-scans'
_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  0.1514
_diffrn_reflns_av_sigmaI/netI    0.2106
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39158
_diffrn_reflns_theta_full        27.67
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(6)
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.2126
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1275P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                4268
_reflns_number_total             9545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404351p_si_002_3.cif
_cod_data_source_block           b_093_0mc
_cod_database_code               4120823