Synthesis and zinc(ii) complexation modulated fluorescence emission properties of two pyrene-oligo(phenylene vinylene)-2,2?-bipyridine conjugated molecular rods
Stéphanie Leroy-Lhez; Magali Allain; Jean Oberlé; Frédéric Fages; New Journal of Chemistry 31 (2007) 1013–; doi:10.1039/b617497c

data_7052136
_publ_section_title
;
 Synthesis and zinc(ii) complexation modulated fluorescence emission
 properties of two pyrene-oligo(phenylene vinylene)-2,2?-bipyridine
 conjugated molecular rods
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1013
_journal_paper_doi               10.1039/b617497c
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C52 H56 N2 O2'
_chemical_formula_sum            'C52 H56 N2 O2'
_chemical_formula_weight         740.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-10-06T18:11:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.96(1)
_cell_angle_beta                 83.05(1)
_cell_angle_gamma                77.57(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0140(8)
_cell_length_b                   14.873(2)
_cell_length_c                   16.749(2)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.05
_cell_volume                     2137.8(4)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.4 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20865
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                3089
_reflns_number_total             7724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617497c.txt
_cod_data_source_block           lhezpdb11
_cod_database_code               7052136