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_7116898
_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         'C97 H40 O25 Ru3'
_chemical_formula_sum            'C97 H40 O25 Ru3'
_chemical_formula_weight         1908.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 92.787(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5380(11)
_cell_length_b                   34.0435(15)
_cell_length_c                   18.4298(8)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.332
_cell_measurement_theta_min      2.337
_cell_volume                     14124.0(11)
_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      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 CMOS detector'
_diffrn_measurement_method       \w/\f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8266
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            443665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        29.733
_diffrn_reflns_theta_max         32.943
_diffrn_reflns_theta_min         1.895
_diffrn_source
'Advanced Light Source, Beamline 11.3.1                       '
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       plate
_exptl_crystal_F_000             7632
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2267
_refine_ls_number_reflns         33679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+27.9303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28087
_reflns_number_total             33679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc10397a2.cif
_cod_data_source_block           mn2209
_cod_database_code               7116898
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2014-3
_shelx_res_checksum              31563