On the unusual weak intramolecular C...C interactions in Ru3(CO)12: a case of bond path artifacts introduced by the multipole model?
Farrugia, Louis J.; Senn, Hans Martin; The journal of physical chemistry. A 116 (2012) 738–746; doi:10.1021/jp2100039

data_1507140
_publ_section_title
;
 On the unusual weak intramolecular C...C interactions in Ru3(CO)12: a
 case of bond path artifacts introduced by the multipole model?
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              738
_journal_page_last               746
_journal_paper_doi               10.1021/jp2100039
_journal_volume                  116
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C12 O12 Ru3'
_chemical_formula_weight         639.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '18-Oct-10 T13:51:47-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 100.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9847(3)
_cell_length_b                   14.6576(6)
_cell_length_c                   14.3889(6)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.1419
_cell_measurement_theta_min      2.7277
_cell_measurement_wavelength     0.71073
_cell_volume                     1655.72(12)
_computing_cell_refinement       'SAINT V7.12A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.117266
_diffrn_orient_matrix_UB_12      -0.340867E-3
_diffrn_orient_matrix_UB_13      -0.39021E-1
_diffrn_orient_matrix_UB_21      0.479085E-1
_diffrn_orient_matrix_UB_22      -0.191462E-1
_diffrn_orient_matrix_UB_23      -0.565161E-1
_diffrn_orient_matrix_UB_31      -0.133977E-1
_diffrn_orient_matrix_UB_32      -0.654812E-1
_diffrn_orient_matrix_UB_33      0.16728E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            213835
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        50.06
_diffrn_reflns_theta_max         50.06
_diffrn_reflns_theta_min         2
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.449(8)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.458
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         16427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.017
_refine_ls_R_factor_gt           0.014
_refine_ls_shift/su_max          0.00017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.014
_reflns_number_gt                16242
_reflns_number_total             17416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp2100039_si_001.cif
_cod_data_source_block           xd
_cod_database_code               1507140