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_4114826
_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         'C55 H33 B1 F24 Ru2'
_chemical_formula_sum            'C55 H33 B F24 Ru2'
_chemical_formula_weight         1362.76
_chemical_name_common            '3c, [Rc(CH)3Rc]+[BAr'4]-'
_chemical_name_systematic
;
  1,3-bis(ruthenocenyl)allylium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-08-29T13:31:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.946(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5037(6)
_cell_length_b                   18.7047(3)
_cell_length_c                   18.3623(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     5257.6(3)
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40156
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.8359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
         [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.24
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00025(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         11887
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0694P)^2^+26.5058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                7206
_reflns_number_total             11887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012472z_2.cif
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4114826