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_4074358
_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         'C128 H138 F12 Fe2 O3 P6 Ru2'
_chemical_formula_sum            'C128 H138 F12 Fe2 O3 P6 Ru2'
_chemical_formula_weight         2452.04
_chemical_name_systematic
;
 ?
;
_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_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             2005-10-14T18:24:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.913(14)
_cell_angle_beta                 71.718(13)
_cell_angle_gamma                62.844(11)
_cell_formula_units_Z            2
_cell_length_a                   16.716(2)
_cell_length_b                   17.619(3)
_cell_length_c                   23.037(4)
_cell_measurement_reflns_used    117564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     5691.7(17)
_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    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.771
_diffrn_measured_fraction_theta_max 0.771
_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      0.513178E-1
_diffrn_orient_matrix_UB_12      0.196305E-1
_diffrn_orient_matrix_UB_13      -0.145152E-1
_diffrn_orient_matrix_UB_21      0.404122E-1
_diffrn_orient_matrix_UB_22      -0.524265E-1
_diffrn_orient_matrix_UB_23      -0.216021E-1
_diffrn_orient_matrix_UB_31      -0.228602E-1
_diffrn_orient_matrix_UB_32      0.315366E-1
_diffrn_orient_matrix_UB_33      -0.380404E-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  0.033
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40415
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.55
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.37
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1378
_refine_ls_number_reflns         20153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+30.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                13956
_reflns_number_total             20153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060575qsi20060629_105720.cif
_cod_data_source_block           js2261
_cod_original_cell_volume        5691.7(15)
_cod_database_code               4074358