Exciplex Fluorescence as a Diagnostic Probe of Structure in Coordination Polymers of Zn2+and 4,4'-Bipyridine Containing Intercalated Pyrene and Enclathrated Aromatic Solvent Guests
Gregory J. McManus; John J. Perry; Mark Perry; Brian D. Wagner; Michael J. Zaworotko; Journal of the American Chemical Society 129 (2007) 9094–9101; doi:10.1021/ja071271d

data_4109698
_publ_section_title
;
 Exciplex Fluorescence as a Diagnostic Probe of Structure in Coordination
 Polymers of Zn2+and 4,4'-Bipyridine Containing Intercalated Pyrene and
 Enclathrated Aromatic Solvent Guests
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9094
_journal_page_last               9101
_journal_paper_doi               10.1021/ja071271d
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C70 H54 N10 O12 Zn2'
_chemical_formula_weight         1357.97
_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                88.393(2)
_cell_angle_beta                 73.2150(10)
_cell_angle_gamma                87.949(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3718(9)
_cell_length_b                   15.1633(12)
_cell_length_c                   17.9472(15)
_cell_measurement_reflns_used    8260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.29
_cell_volume                     2960.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18083
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Saint, 1995, Bruker Axs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         13118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                10269
_reflns_number_total             13118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071271dsi20070513_114621.cif
_cod_data_source_block           jp149
_cod_database_code               4109698