Synthesis of the phosphino-fullerene PPh(2)(o-C(6)H(4))(CH(2)NMeCH)C(60) and its function as an η(1)-P or η(3)-P,C(2) ligand.
Chen, Chia-Hsiang; Chen, Chi-Shian; Dai, Huei-Fang; Yeh, Wen-Yann; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3030–3037; doi:10.1039/c1dt11769f

data_7018112
_publ_section_title
;
 Synthesis of the phosphino-fullerene PPh(2)(o-C(6)H(4))(CH(2)NMeCH)C(60)
 and its function as an \h(1)-P or \h(3)-P,C(2) ligand.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3030
_journal_page_last               3037
_journal_paper_doi               10.1039/c1dt11769f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C85 H20 N O4 P W, 0.5(C S2)'
_chemical_formula_sum            'C85.5 H20 N O4 P S W'
_chemical_formula_weight         1371.90
_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                62.545(2)
_cell_angle_beta                 76.825(2)
_cell_angle_gamma                89.449(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0412(13)
_cell_length_b                   16.747(2)
_cell_length_c                   17.295(2)
_cell_measurement_reflns_used    20007
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.20
_cell_volume                     2497.5(5)
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1244
_diffrn_reflns_av_sigmaI/netI    0.1665
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20007
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.457
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2003 '
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         8757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                6042
_reflns_number_total             8757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11769f.txt
_cod_data_source_block           a10556
_cod_depositor_comments
;

2018-05-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C171 H40 N2 O8 P2 S2 W2'
_cod_original_formula_weight         2743.81
_cod_original_formula_moiety         '2(C85 H20 N O4 P W), C S2'
_cod_original_formula_units_Z            1
_cod_database_code               7018112