Phase-Tunable Fluorophores Based upon Benzobis(imidazolium) Salts
Andrew J. Boydston; Cory S. Pecinovsky; Steven T. Chao; Christopher W. Bielawski; Journal of the American Chemical Society 129 (2007) 14550–14551; doi:10.1021/ja075963d

data_4110247
_publ_section_title
;
 Phase-Tunable Fluorophores Based upon Benzobis(imidazolium) Salts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14550
_journal_page_last               14551
_journal_paper_doi               10.1021/ja075963d
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C56 H104 N4 2+, 2 B F4 1-'
_chemical_formula_sum            'C56 H104 B2 F8 N4'
_chemical_formula_weight         1007.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                98.805(6)
_cell_angle_beta                 97.397(8)
_cell_angle_gamma                99.781(4)
_cell_formula_units_Z            1
_cell_length_a                   8.4326(8)
_cell_length_b                   9.5389(11)
_cell_length_c                   19.364(2)
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1497.6(3)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7461
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       plates
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.049
_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   1.398
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     1031
_refine_ls_restrained_S_all      1.454
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                2551
_reflns_number_total             5039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075963dsi20071013_074322_3.cif
_cod_data_source_block           b6ab12
_cod_database_code               4110247