C~3v~-Symmetrical Tribenzotriquinacenes Extended by Six C~1~-Functional Groups and the First Triquinacene-Based Tris(dithiametacyclophanes)
Ling Zhou; Tao-Xiang Zhang; Bing-Rui Li; Xiao-Ping Cao; Dietmar Kuck; Journal of Organic Chemistry 72 (2007) 6382–6389; doi:10.1021/jo070565e

data_4024111
_publ_section_title
;
 C~3v~-Symmetrical Tribenzotriquinacenes Extended by Six
 C~1~-Functional Groups and the First Triquinacene-Based
 Tris(dithiametacyclophanes)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6382
_journal_page_last               6389
_journal_paper_doi               10.1021/jo070565e
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C32 H36 O8'
_chemical_formula_weight         548.61
_chemical_name_systematic
; 
 ? 
;
_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                75.685(2)
_cell_angle_beta                 79.458(2)
_cell_angle_gamma                68.905(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1378(4)
_cell_length_b                   11.5653(4)
_cell_length_c                   12.6616(5)
_cell_measurement_temperature    294(2)
_cell_volume                     1334.77(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7231
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9630
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.006(4)
_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   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1022P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                3492
_reflns_number_total             4885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070565esi20070319_061456.cif
_cod_data_source_block           p-1_2
_cod_database_code               4024111