Stereoelectronic Effects of the Arenophile (η5-Cp*)Ru+in Electron-Rich σ-Arylacetylide Iron Complexes Including Redox-Driven Haptotropic Rearrangement: An Approach toward Readable Binary Molecular Memory Components
Shaw-Taberlet, Jennifer A.; Sinbandhit, Sourisak; Roisnel, Thierry; Hamon, Jean-René; Lapinte, Claude; Organometallics 25 (2006) 5311–; doi:10.1021/om060575q

data_4074355
_publ_section_title
;
 Stereoelectronic Effects of the Arenophile (\h5-Cp*)Ru+in Electron-Rich
 \s-Arylacetylide Iron Complexes Including Redox-Driven Haptotropic
 Rearrangement:&#x00A0; An Approach toward Readable Binary Molecular
 Memory Components
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5311
_journal_paper_doi               10.1021/om060575q
_journal_volume                  25
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H59 F6 Fe1 P3 Ru1'
_chemical_formula_sum            'C54 H59 Cl2 F6 Fe P3 Ru'
_chemical_formula_weight         1142.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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      2.2
_audit_creation_date             2004-07-21T17:50:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 125.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.623(5)
_cell_length_b                   19.517(5)
_cell_length_c                   20.576(5)
_cell_measurement_reflns_used    65548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     10320(4)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_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, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.364927E-1
_diffrn_orient_matrix_UB_12      0.14388E-2
_diffrn_orient_matrix_UB_13      -0.158792E-1
_diffrn_orient_matrix_UB_21      0.120756E-1
_diffrn_orient_matrix_UB_22      0.02625
_diffrn_orient_matrix_UB_23      0.497517E-1
_diffrn_orient_matrix_UB_31      -0.60145E-2
_diffrn_orient_matrix_UB_32      0.439736E-1
_diffrn_orient_matrix_UB_33      -0.291796E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38601
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+85.5961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                6775
_reflns_number_total             10840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060575qsi20060629_105546.cif
_cod_data_source_block           js2-26
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4074355