Dibenzophosphapentaphenes: Exploiting P Chemistry for Gap Fine-Tuning and Coordination-Driven Assembly of Planar Polycyclic Aromatic Hydrocarbons
Pierre-Antoine Bouit; Aude Escande; Rózsa Szücs; Dénes Szieberth; Christophe Lescop; László Nyulászi; Muriel Hissler; Régis Réau; Journal of the American Chemical Society 134 (2012) 6524–6527; doi:10.1021/ja300171y

data_4117826
_publ_section_title
;
 Dibenzophosphapentaphenes: Exploiting P Chemistry for Gap Fine-Tuning and
 Coordination-Driven Assembly of Planar Polycyclic Aromatic Hydrocarbons
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6524
_journal_page_last               6527
_journal_paper_doi               10.1021/ja300171y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C41 H32 Cl2 F3 O7 P S2'
_chemical_formula_sum            'C41 H32 Cl2 F3 O7 P S2'
_chemical_formula_weight         859.66
_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                112.794(3)
_cell_angle_beta                 102.556(2)
_cell_angle_gamma                94.197(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1252(4)
_cell_length_b                   14.5686(6)
_cell_length_c                   16.1866(8)
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.38
_cell_volume                     1906.52(16)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19963
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0913P)^2^+1.2780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                6491
_reflns_number_total             8530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300171y_si_001_2.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        1906.51(15)
_cod_database_code               4117826