Tuning Solid-State Fluorescence of a Twisted π-Conjugated Molecule by Regulating the Arrangement of Anthracene Fluorophores
Dong, Baoli; Wang, Mingliang; Xu, Chunxiang; Feng, Qi; Wang, Yan; Crystal Growth & Design 12 (2012) 5986–; doi:10.1021/cg301055j

data_4506909
_publ_section_title
;
 Tuning Solid-State Fluorescence of a Twisted \p-Conjugated Molecule by
 Regulating the Arrangement of Anthracene Fluorophores
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5986
_journal_paper_doi               10.1021/cg301055j
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C26 H22 N2 O2, C3 H4 O4'
_chemical_formula_sum            'C29 H26 N2 O6'
_chemical_formula_weight         498.52
_chemical_name_systematic
; 
  1-(5-(anthracen-10-yl)-3-(4-methoxyphenyl)-
4,5-dihydropyrazol-1-yl) ethanone.propane diacid cocrystal 
;
_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                93.00(3)
_cell_angle_beta                 91.92(3)
_cell_angle_gamma                113.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.343(2)
_cell_length_b                   10.623(2)
_cell_length_c                   12.106(2)
_cell_measurement_reflns_used    3840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.6143
_cell_volume                     1214.2(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    '<i>SHELXTL/PC</i> (Sheldrick, 2008) '
_computing_publication_material  '<i>SHELXTL/PC</i> '
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            'Mercury2 CCD area-detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      CCD_profile_fitting
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\f and \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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10254
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         3.38
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.3385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3014
_reflns_number_total             4183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301055j_si_004.cif
_cod_data_source_block           a
_cod_original_cell_volume        1214.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506909