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_4114825
_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         'C39 H53 F6 Fe2 P'
_chemical_formula_sum            'C39 H53 F6 Fe2 P'
_chemical_formula_weight         778.48
_chemical_name_common            '2b, [Fc"(CH)3Fc"]+[PF6]-'
_chemical_name_systematic
;
  1,3-bis(2,3,4,5,1',2',3',4'-octamethylferrocen-1-yl)allylium 
hexafluorophosphate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'All havy atoms in direct methods solution'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.446(3)
_cell_length_b                   17.746(5)
_cell_length_c                   21.634(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    85
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      17.5
_cell_volume                     3626.5(19)
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        'Within counting statistics, zero'
_diffrn_standards_interval_time  75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blades
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       Green
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.507
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     645
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.507
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      Observed
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                5999
_reflns_number_total             6354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012472z_1.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4114825