Zipping up fullerenes into polymers using rhodium(II) acetate dimer and N(CH2CH2)2NC60 as building blocks
Amineh Aghabali; Marilyn M. Olmstead; Alan L. Balch; Chem.Commun. 50 (2014) 15152–; doi:10.1039/C4cc06995A

data_7116032
_publ_section_title
;
 Zipping up fullerenes into polymers using rhodium(II) acetate dimer and
 N(CH2CH2)2NC60 as building blocks
;
_journal_name_full               Chem.Commun.
_journal_page_first              15152
_journal_paper_doi               10.1039/C4cc06995A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C36 H10 N O4 Rh, C S2'
_chemical_formula_sum            'C37 H10 N O4 Rh S2'
_chemical_formula_weight         699.49
_chemical_name_common            {Rh2(O2CCH3)4N(CH2CH2)2NC60}n.2nCS2
_chemical_name_systematic        (1)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7899(14)
_cell_length_b                   19.3598(17)
_cell_length_c                   15.8920(14)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.36
_cell_measurement_theta_min      2.77
_cell_volume                     4858.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45943
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.563
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4762
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0362P)^2^+9.2202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4681
_reflns_number_total             4762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06995a2.cif
_cod_data_source_block           (1)
_cod_database_code               7116032
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              40933
_shelx_hkl_checksum              15907