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_7116030
_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         'C72 H20 N2 O8 Rh2, C60, 2(C S2)'
_chemical_formula_sum            'C134 H20 N2 O8 Rh2 S4'
_chemical_formula_weight         2119.58
_chemical_name_common            {Rh2(O2CCH3)4N(CH2CH2)2NC60}nnC602nCS2
_chemical_name_systematic        '(2) at 180K'
_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-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3103(8)
_cell_length_b                   19.7315(8)
_cell_length_c                   19.9656(9)
_cell_measurement_reflns_used    6818
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.66
_cell_measurement_theta_min      2.30
_cell_volume                     7607.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.1018
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.297
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.6684
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0837
_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^)+(0.1383P)^2^+34.6816P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6112
_reflns_number_total             8972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc06995a2.cif
_cod_data_source_block           (2)at180k
_cod_database_code               7116030
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2012-9
_shelx_res_checksum              18239
_shelx_hkl_checksum              28532