Metallocene-Terminated Allylium Salts: The Effect of End Group on Localization in Polymethines
Stephen Barlow; Lawrence M. Henling; Michael W. Day; William P. Schaefer; Jennifer C. Green; Tony Hascall; Seth R. Marder; Journal of the American Chemical Society 124 (2002) 6285–6296; doi:10.1021/ja012472z

data_4114828
_publ_section_title
;
 Metallocene-Terminated Allylium Salts: The Effect of End Group on
 Localization in Polymethines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6285
_journal_page_last               6296
_journal_paper_doi               10.1021/ja012472z
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C23 H21 F6 Fe P Ru'
_chemical_formula_sum            'C23 H21 F6 Fe P Ru'
_chemical_formula_weight         599.29
_chemical_name_common            '5b, [Rc(CH)3Fc]+[PF6]-'
_chemical_name_systematic
;
 1-(ruthenocenyl)-3-(ferrocenyl)allylium hexafluorophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'Isostructural with Ru-Ru analogue'
_atom_sites_solution_primary     'Isostructural with Ru-Ru analogue'
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.411(6)
_cell_length_b                   14.753(3)
_cell_length_c                   11.900(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    84
_cell_measurement_theta_max      19
_cell_measurement_theta_min      17
_cell_volume                     4270.7(18)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'XP/PC (Siemens, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    none
_diffrn_ambient_temperature      84
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \W-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10102
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        'Within counting statistics'
_diffrn_standards_interval_time  75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.08
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   '\Y-scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.322
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                3322
_reflns_number_total             3753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012472z_4.cif
_cod_data_source_block           5b
_cod_original_cell_volume        4270.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4114828