Protonation and Subsequent Intramolecular Hydrogen Bonding as a Method to Control Chain Structure and Tune Luminescence in Heteroatomic Conjugated Polymers
Andrew P. Monkman; Lars-Olof Pålsson; Roger W. T. Higgins; Changsheng Wang; Martin R. Bryce; Andrei S. Batsanov; Judith A. K. Howard; Journal of the American Chemical Society 124 (2002) 6049–6055; doi:10.1021/ja012409+

data_4114819
_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_publ_section_title
;
 Protonation and Subsequent Intramolecular Hydrogen Bonding as a Method to
 Control Chain Structure and Tune Luminescence in Heteroatomic Conjugated
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6049
_journal_page_last               6055
_journal_paper_doi               10.1021/ja012409+
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C18 H18 N2 O2 2+,(B F4 1-)2'
_chemical_formula_sum            'C18 H18 B2 F8 N2 O2'
_chemical_formula_weight         467.96
_chemical_name_systematic
; 1,4-dimethoxy-2,5-bis(2-pyridyl)benzene-bis(tetrafluoroboric
 acid) salt 
;
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.118(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4500(9)
_cell_length_b                   7.2674(9)
_cell_length_c                   15.6406(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      15.4
_cell_volume                     960.30(18)
_computing_cell_refinement       AFC/MSC
_computing_data_collection       AFC/MSC
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Rigaku AFC6S 4-circle diffractometer'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2422
_diffrn_reflns_theta_full        75.04
_diffrn_reflns_theta_max         75.04
_diffrn_reflns_theta_min         5.66
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9013
_exptl_absorpt_process_details   'T_max,min from psi-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.5211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1393
_reflns_number_total             1765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0124092B_3.cif
_cod_data_source_block           11
_cod_database_code               4114819