Stereoselective coordination of ditopic phospholyl-azahelicenes: a novel approach towards structural diversity in chiral pi-conjugated assemblies.
Shen, Wenting; Graule, Sébastien; Crassous, Jeanne; Lescop, Christophe; Gornitzka, Heinz; Réau, Régis; Chemical communications (Cambridge, England)  (2008) 850–852; doi:10.1039/b714340k

data_7102887
_publ_section_title
;
 Stereoselective coordination of ditopic phospholyl-azahelicenes: a
 novel approach towards structural diversity in chiral pi-conjugated
 assemblies.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              850
_journal_page_last               852
_journal_paper_doi               10.1039/b714340k
_journal_year                    2008
_chemical_formula_sum            'C75.5 H59 Cl3 F12 N2 P2 Pd Sb2'
_chemical_formula_weight         1740.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.695(5)
_cell_length_b                   18.695(5)
_cell_length_c                   81.280(2)
_cell_measurement_temperature    100(2)
_cell_volume                     28408(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2627
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            86356
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1827
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1228.4668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2213
_refine_ls_wR_factor_ref         0.2542
_reflns_number_gt                5634
_reflns_number_total             10112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714340k.txt
_cod_data_source_block           compound3b
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C75.50 H59 Cl3 F12 N2 P2 Pd Sb2'
_cod_database_code               7102887