Influence of Connectivity and Porosity on Ligand-Based Luminescence in Zinc Metal-Organic Frameworks
Christina A. Bauer; Tatiana V. Timofeeva; Thomas B. Settersten; Brian D. Patterson; Vincent H. Liu; Blake A. Simmons; Mark D. Allendorf; Journal of the American Chemical Society 129 (2007) 7136–7144; doi:10.1021/ja0700395

data_4109473
_publ_section_title
;
 Influence of Connectivity and Porosity on Ligand-Based Luminescence in
 Zinc Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7136
_journal_page_last               7144
_journal_paper_doi               10.1021/ja0700395
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C48 H30 O13 Zn4'
_chemical_formula_sum            'C48 H30 O13 Zn4'
_chemical_formula_weight         1076.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.317(12)
_cell_length_b                   19.411(8)
_cell_length_c                   24.161(9)
_cell_measurement_reflns_used    2112
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      2.3
_cell_volume                     14218(10)
_computing_cell_refinement       'SAINT+ v. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_data_reduction        'SAINT+ v. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62286
_diffrn_reflns_theta_full        18.14
_diffrn_reflns_theta_max         18.14
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.503
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.459
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0800P)^2^+7.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1662
_reflns_number_gt                2994
_reflns_number_total             5100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0700395si20070103_011352.cif
_cod_data_source_block           mof25
_cod_database_code               4109473