[(η(5)-C5Me5)Ru](+) fragments ligated to polyaromatic hydrocarbons: an experimental and computational approach to pathways for haptotropic migration.
Rioja, Matias; Hamon, Paul; Roisnel, Thierry; Sinbandhit, Sourisak; Fuentealba, Mauricio; Letelier, Karina; Saillard, Jean-Yves; Vega, Andrés; Hamon, Jean-René; Dalton transactions (Cambridge, England : 2003) 44 (2015) 316–329; doi:10.1039/c4dt02736a

data_7032881
_publ_section_title
;
 [(\h(5)-C5Me5)Ru](+) fragments ligated to polyaromatic hydrocarbons: an
 experimental and computational approach to pathways for haptotropic
 migration.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              316
_journal_page_last               329
_journal_paper_doi               10.1039/c4dt02736a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H23 Ru, F6 P'
_chemical_formula_sum            'C22 H23 F6 P Ru'
_chemical_formula_weight         533.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.352(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6460(13)
_cell_length_b                   8.6690(11)
_cell_length_c                   27.921(3)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     2075.5(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7780
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.18
_refine_ls_wR_factor_ref         0.197
_reflns_number_gt                5041
_reflns_number_total             7780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02736a2.cif
_cod_data_source_block           ANDRES01_2A
_cod_depositor_comments
'Adding full bibliography for 7032881--7032883.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7032881