Silver-Guided Excimer Emission in an Adenine-Pyrene Conjugate: Fluorescence Lifetime and Crystal Studies
Mrituanjay D. Pandey; Ashutosh Kumar Mishra; Vadapalli Chandrasekhar; Sandeep Verma; Inorganic Chemistry 49 (2010) 2020–2022; doi:10.1021/ic9022008

data_4315019
_publ_contact_author_address
;Department of Chemistry,
Indian Institute of Technology Kanpur,
Kanpur 208016, India
;
_publ_contact_author_email       sverma@iitk.ac.in
_publ_contact_author_fax         '91-512-259 7436'
_publ_contact_author_name        'Verma, Sandeep'
_publ_contact_author_phone       '91-512-259 7643'
_publ_section_title
;
 Silver-Guided Excimer Emission in an Adenine-Pyrene Conjugate:
 Fluorescence Lifetime and Crystal Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2020
_journal_page_last               2022
_journal_paper_doi               10.1021/ic9022008
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H26 Cl2 N7 O8.50'
_chemical_formula_sum            'C26 H26 Cl2 N7 O8.5'
_chemical_formula_weight         643.44
_chemical_name_common            'Adenine-pyrene conjugate'
_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                86.858(4)
_cell_angle_beta                 85.323(4)
_cell_angle_gamma                68.320(4)
_cell_formula_units_Z            2
_cell_length_a                   8.552(2)
_cell_length_b                   11.136(3)
_cell_length_c                   16.107(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     1420.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-Omega 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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7247
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1423P)^2^+1.0118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                3690
_reflns_number_total             4901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9022008_si_002_2.cif
_cod_data_source_block           SV_VC_1
_cod_original_cell_volume        1420.3(6)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C26 H26 Cl2 N7 O8.50'
_cod_database_code               4315019