Corannulene vs. C60-fullerene in metal binding reactions: a direct DFT and X-ray structural comparison.
Rogachev, Andrey Yu; Sevryugina, Yulia; Filatov, Alexander S.; Petrukhina, Marina A.; Dalton transactions (Cambridge, England : 2003)  (2007) 3871–3873; doi:10.1039/b711574a

data_7006274
_publ_section_title
;
 Corannulene vs. C60-fullerene in metal binding reactions: a direct DFT
 and X-ray structural comparison.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3871
_journal_page_last               3873
_journal_paper_doi               10.1039/b711574a
_journal_year                    2007
_chemical_formula_moiety
;
[(Ru2 (O2C C6H3 (CF3)2)2 (CO)5)2 (C60)]
;
_chemical_formula_sum            'C106 H12 F24 O18 Ru4'
_chemical_formula_weight         2433.44
_chemical_melting_point          ?
_chemical_name_common
;
mu2-(eta2-buckministerfullerene)-bis((bis-(3,5-
bis(trifluoromethyl)benzoato-O,O')-penta(carbonyl)-diruthenium(I,I))
;
_chemical_name_systematic
;
mu2-(eta2-buckministerfullerene)-bis((bis-(3,5-bis(trifluoromethyl)benzoato-
O,O')-penta(carbonyl)-diruthenium(I,I))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                92.547(4)
_cell_angle_beta                 93.241(4)
_cell_angle_gamma                100.246(4)
_cell_formula_units_Z            1
_cell_length_a                   12.028(2)
_cell_length_b                   12.776(2)
_cell_length_c                   12.910(2)
_cell_measurement_reflns_used    653
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      2.20
_cell_volume                     1946.1(5)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-01 (Sheldrick, 2001)'
_computing_publication_material  'SHELXCIF-01 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-01 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-01 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.2770
_diffrn_reflns_av_sigmaI/netI    0.5102
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13949
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.3325
_refine_ls_R_factor_gt           0.1316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.3107
_reflns_number_gt                1898
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711574a.txt
_cod_data_source_block           '[(Ru2(O2C(3,5)C8F6H3)2(CO)5)2(C60)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1946.1(6)
_cod_database_code               7006274