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_4315020
_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         'C24 H20 Ag N6, N O3, O'
_chemical_formula_sum            'C24 H21 Ag N7 O4'
_chemical_formula_weight         579.35
_chemical_name_common            'Adenine-pyrene silver complex'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.473(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.543(2)
_cell_length_b                   14.719(2)
_cell_length_c                   17.692(2)
_cell_measurement_reflns_used    2040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.39
_cell_volume                     4904.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12453
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1654P)^2^+29.3871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2705
_reflns_number_gt                2901
_reflns_number_total             4313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9022008_si_002_3.cif
_cod_data_source_block           SV_VC_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4904.6(12)
_cod_database_code               4315020