Remote rearrangement of the metal center in a (η(6)-C6Me6)Ru(ii) complex.
Takano, Koichi; Ikeda, Yousuke; Kodama, Shintaro; Ishii, Youichi; Chemical communications (Cambridge, England) 51 (2015) 4981–4984; doi:10.1039/c4cc09699a

data_7116299
_publ_section_title
;
 Remote rearrangement of the metal center in a (\h(6)-C6Me6)Ru(ii)
 complex.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4981
_journal_page_last               4984
_journal_paper_doi               10.1039/c4cc09699a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C67 H54 B F24 P Ru'
_chemical_formula_sum            'C67 H54 B F24 P Ru'
_chemical_formula_weight         1457.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_update_record
;
2014-12-01 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                85.538(5)
_cell_angle_beta                 79.980(5)
_cell_angle_gamma                85.472(6)
_cell_formula_units_Z            2
_cell_length_a                   12.6963(19)
_cell_length_b                   12.933(2)
_cell_length_c                   19.631(3)
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      2.60
_cell_volume                     3157.6(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26184
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane/hexane'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13950
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                10106
_reflns_number_total             13950
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc09699a2.cif
_cod_data_source_block           20140930_takano_(hmb)RuCl(
_cod_depositor_comments
'Adding full bibliography for 7116299--7116300.cif.'
_cod_original_cell_volume        3157.7(9)
_cod_database_code               7116299