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_4122676
_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            'C43 H22 Cl3 O4 P'
_chemical_formula_weight         739.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 112.633(2)
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   79.378(7)
_cell_length_b                   12.2996(10)
_cell_length_c                   31.089(3)
_cell_measurement_reflns_used    964
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.06
_cell_volume                     28015(4)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       81
_diffrn_reflns_limit_h_min       -102
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            77431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.310
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12096
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1865
_refine_ls_number_reflns         31674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+160.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19439
_reflns_number_total             31674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507913u_si_002.cif
_cod_data_source_block           phcc_0ma
_cod_depositor_comments
'Adding full bibliography for 4122676--4122678.cif.'
_cod_original_cell_volume        28016(4)
_cod_database_code               4122676
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2014-3
_shelx_res_checksum              89937
_shelx_hkl_checksum              26215