Phosphorus-Containing Chiral Molecule for Fullerene Recognition Based on Concave/Convex Interaction.
Yamamura, Masaki; Saito, Tsuyoshi; Nabeshima, Tatsuya; Journal of the American Chemical Society 136 (2014) 14299–; doi:10.1021/ja507913u

data_4122678
_publ_section_title
;
 Phosphorus-Containing Chiral Molecule for Fullerene Recognition Based on
 Concave/Convex Interaction.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14299
_journal_paper_doi               10.1021/ja507913u
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C42 H21 O4 P'
_chemical_formula_weight         620.56
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 100.312(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.548(3)
_cell_length_b                   16.863(4)
_cell_length_c                   16.778(4)
_cell_measurement_reflns_used    1760
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.09
_cell_volume                     3214.5(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33120
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.12(14)
_refine_ls_extinction_coef       0.0068(16)
_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   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         12583
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1995P)^2^+0.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                9121
_reflns_number_total             12583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja507913u_si_003.cif
_cod_data_source_block           pulse
_cod_depositor_comments
'Adding full bibliography for 4122676--4122678.cif.'
_cod_original_cell_volume        3214.5(12)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4122678