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_4114827
_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         'C31 H37 B1 F4 Fe2'
_chemical_formula_structural     'C31 H37 B1 F4 Fe2'
_chemical_formula_sum            'C31 H37 B F4 Fe2'
_chemical_formula_weight         608.13
_chemical_name_common            '4a, [Fc(CH)3Fc"]+[BF4]-'
_chemical_name_systematic
;
1-ferrocenyl-3-(2,3,4,5,1',2',3'4'-octamethylferrocenyl)allylium 
tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 93.24(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.702(3)
_cell_length_b                   20.419(4)
_cell_length_c                   15.446(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    85
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      13.3
_cell_volume                     2740.2(12)
_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    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CRYM (Duchamp, 1964)'
_computing_structure_refinement  'CRYM (Duchamp, 1964)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       '\W scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11091
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.8
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.05
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   '\Y-scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Fragment
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.73
_refine_ls_goodness_of_fit_obs   2.73
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_obs          0.0594
_refine_ls_shift/esd_max         0.00
_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_all         0.1132
_refine_ls_wR_factor_obs         0.1132
_reflns_number_observed          4830
_reflns_number_total             4830
_reflns_observed_criterion       All
_cod_data_source_file            ja012472z_3.cif
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H37 B1 F4 Fe2'
_cod_database_code               4114827