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_7102884
_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            'C37 H28 N P'
_chemical_formula_weight         517.57
_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                72.146(3)
_cell_angle_beta                 70.845(3)
_cell_angle_gamma                84.199(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5107(4)
_cell_length_b                   10.9272(5)
_cell_length_c                   14.1036(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1317.89(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18731
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         5.24
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0301P)^2^+0.6396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                3255
_reflns_number_total             4428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714340k.txt
_cod_data_source_block           compound2a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102884