Re-Re bond breaking of (μ-H)(3)Re(3)(CO)(11)(NCMe) upon reaction with PPh(2)(o-C(6)H(4))(CH(2)NMeCH)C(60) to generates monorhenium and dirhenium phosphino-fullerene complexes.
Chen, Chia-Hsiang; Yeh, Wen-Yann; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2488–2494; doi:10.1039/c2dt32291a

data_7020880
_publ_section_title
;
 Re-Re bond breaking of (\m-H)(3)Re(3)(CO)(11)(NCMe) upon reaction with
 PPh(2)(o-C(6)H(4))(CH(2)NMeCH)C(60) to generates monorhenium and
 dirhenium phosphino-fullerene complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2488
_journal_page_last               2494
_journal_paper_doi               10.1039/c2dt32291a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C86 H21 N O6 P Re2 S2, 0.5(C S2)'
_chemical_formula_sum            'C86.5 H21 N O6 P Re2 S3'
_chemical_formula_weight         1669.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.086(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0769(2)
_cell_length_b                   22.5349(7)
_cell_length_c                   24.5205(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5512.8(2)
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36284
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.4751
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         9680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+2.2425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                6362
_reflns_number_total             9680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32291a.txt
_cod_data_source_block           a13832
_cod_depositor_comments
;

2018-05-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C173 H42 N2 O12 P2 Re4 S6'
_cod_original_formula_weight         3339.19
_cod_original_formula_moiety         'C173 H42 N2 O12 P2 Re4 S6'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7020880