Conjugated Polymers Based on Tautomeric Units: Regulation of Main-Chain Conjugation and Expression of Aggregation Induced Emission Property via Boron-Complexation
Yoshii, Ryousuke; Tanaka, Kazuo; Chujo, Yoshiki; Macromolecules 47 (2014) 2268–; doi:10.1021/ma500082e

data_1514186
_publ_section_title
;
 Conjugated Polymers Based on Tautomeric Units: Regulation of Main-Chain
 Conjugation and Expression of Aggregation Induced Emission Property via
 Boron-Complexation
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2268
_journal_paper_doi               10.1021/ma500082e
_journal_volume                  47
_journal_year                    2014
_chemical_formula_sum            'C15 H13 N O'
_chemical_formula_weight         223.26
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.908(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5137(8)
_cell_length_b                   13.3349(14)
_cell_length_c                   18.7322(17)
_cell_measurement_temperature    93(2)
_cell_volume                     2285.4(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2000)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  'Yadokari-XG (Wakita, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21742
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2671
_reflns_number_gt                2657
_reflns_number_total             5175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma500082e_si_003.cif
_cod_data_source_block           ki
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-16244/cifs/1514186.cif.
;
_cod_original_sg_symbol_H-M      p_21/n
_cod_database_code               1514186