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_4109472
_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         'C54 H44 N2 O14 Zn3'
_chemical_formula_sum            'C54 H44 N2 O14 Zn3'
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_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
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_cell_length_b                   16.1661(4)
_cell_length_c                   16.4796(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.93
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_cell_volume                     3729.8(2)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker 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
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_exptl_absorpt_correction_T_min  0.753
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_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1480
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_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_original_cell_volume        3729.82(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4109472