Synthesis and characterization of bis-triruthenium cluster derivatives of an all equatorial [60]fullerene tetramalonate
Chia-Hsiang Chen; Amineh Aghabali; Catalina Suarez; Marilyn M. Olmstead; Alan L. Balch; Luis Echegoyen; Chem.Commun. 51 (2015) 6489–; doi:10.1039/C4cc10397A

data_7116897
_publ_section_title
;
 Synthesis and characterization of bis-triruthenium cluster derivatives of
 an all equatorial [60]fullerene tetramalonate
;
_journal_name_full               Chem.Commun.
_journal_page_first              6489
_journal_paper_doi               10.1039/C4cc10397A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C104.92 H40 O32.92 Ru5.64, C105.15 H40 O33.15 Ru5.72, 2(C H2 Cl2)'
_chemical_formula_sum            'C212.07 H84 Cl4 O66.07 Ru11.36'
_chemical_formula_weight         4978.98
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014
_audit_update_record
;
2014-12-16 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                64.2930(8)
_cell_angle_beta                 83.7400(9)
_cell_angle_gamma                83.3010(9)
_cell_formula_units_Z            1
_cell_length_a                   16.3234(10)
_cell_length_b                   16.3914(10)
_cell_length_c                   18.3063(11)
_cell_measurement_reflns_used    8512
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.21
_cell_volume                     4373.8(5)
_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, 2012)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_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  0.0514
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52962
_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         26.371
_diffrn_reflns_theta_min         2.214
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2452.8
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         17896
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0327P)^2^+2.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13187
_reflns_number_total             17896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc10397a2.cif
_cod_data_source_block           aa60_1
_cod_database_code               7116897
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.934
_shelxl_version_number           2014-3
_shelx_res_checksum              20111