Corannulene: A Preference forexo-Metal Binding. X-ray Structural Characterization of [Ru2(O2CCF3)2(CO)4·(η2-C20H10)2]
Petrukhina, Marina A.; Sevryugina, Yulia; Rogachev, Andrey Yu.; Jackson, Edward A.; Scott, Lawrence T.; Organometallics 25 (2006) 5492–; doi:10.1021/om060350f

data_4075537
_publ_section_title
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 Corannulene:&#x00A0; A Preference forexo-Metal Binding. X-ray Structural
 Characterization of [Ru2(O2CCF3)2(CO)4&#x00B7;(\h2-C20H10)2]
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_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5492
_journal_paper_doi               10.1021/om060350f
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety
;
 Ru2, (O2C CF3)2, (CO)4, (C20H10)2
;
_chemical_formula_sum            'C48 H20 F6 O8 Ru2'
_chemical_formula_weight         1040.78
_chemical_melting_point          ?
_chemical_name_systematic
; 
 bis-(eta2-corannulene)-tetracarbonyl-bis(trifluoroacetato-O,O')-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.2100(10)
_cell_angle_beta                 92.5390(10)
_cell_angle_gamma                103.1550(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2756(5)
_cell_length_b                   15.8362(9)
_cell_length_c                   16.2107(10)
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.29
_cell_volume                     1923.7(2)
_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 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16881
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.56
_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    0.875
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         8657
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.9182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                7567
_reflns_number_total             8657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060350fsi20060608_042109.cif
_cod_data_source_block           Ru2(O2CCF3)2(CO)4(C20H10)2
_cod_depositor_comments
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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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4075537