Hexabenzo[4.4.4]propellane: a helical molecular platform for the construction of electroactive materials.
Debroy, Paromita; Lindeman, Sergey V.; Rathore, Rajendra; Organic letters 9 (2007) 4091–4094; doi:10.1021/ol7015466

data_1505517
_publ_section_title
;
 Hexabenzo[4.4.4]propellane: a helical molecular platform for the
 construction of electroactive materials.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4091
_journal_page_last               4094
_journal_paper_doi               10.1021/ol7015466
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C44.85 H37.7 Cl1.7 O6'
_chemical_formula_weight         732.92
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.5240(10)
_cell_angle_beta                 73.7270(10)
_cell_angle_gamma                67.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0923(3)
_cell_length_b                   12.6176(3)
_cell_length_c                   13.3467(3)
_cell_measurement_reflns_used    6214
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61
_cell_measurement_theta_min      3
_cell_volume                     1811.39(8)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        67.31
_diffrn_reflns_theta_max         61.31
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.5935
_exptl_absorpt_correction_T_min  0.3841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             767
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0033(2)
_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   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0512P)^2^+1.7948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                5123
_reflns_number_total             5264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7015466-file005.cif
_cod_data_source_block           raj6d
_cod_original_cell_volume        1811.40(7)
_cod_original_formula_sum        'C44.85 H37.70 Cl1.70 O6'
_cod_database_code               1505517