Metal-Organic Framework Luminescence in the Yellow Gap by Codoping of the Homoleptic Imidazolate∞3[Ba(Im)2] with Divalent Europium
Jens-Christoph Rybak; Michael Hailmann; Philipp R. Matthes; Alexander Zurawski; Jörn Nitsch; Andreas Steffen; Joachim G. Heck; Claus Feldmann; Stefan Götzendörfer; Jürgen Meinhardt; Gerhard Sextl; Holger Kohlmann; Stefan J. Sedlmaier; Wolfgang Schnick; Klaus Müller-Buschbaum; Journal of the American Chemical Society 135 (2013) 6896–6902; doi:10.1021/ja3121718

data_4119717
_publ_section_title
;
 Metal-Organic Framework Luminescence in the Yellow Gap by Codoping of the
 Homoleptic Imidazolate\\infty3[Ba(Im)2] with Divalent Europium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6896
_journal_page_last               6902
_journal_paper_doi               10.1021/ja3121718
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         '2(C3N3N2), Ba'
_chemical_formula_sum            'C6 H6 Ba N4'
_chemical_formula_weight         271.48
_chemical_name_common            'Bis-imidazolato barium'
_chemical_name_systematic
; 
 Bis-imidazolato barium 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'TOPAS ACADEMIC 4.1 + PLATON'
_cell_angle_alpha                90
_cell_angle_beta                 95.5968(32)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.34219(47)
_cell_length_b                   22.09822(86)
_cell_length_c                   7.64543(31)
_cell_measurement_temperature    297(2)
_cell_volume                     1570.84(12)
_computing_molecular_graphics    'X-SEED! 1999'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    'TOPAS ACADEMIC 4.1'
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    38.941
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
TOPAS:
capillary_diameter_mm 0.18
capillary_u_cm_inv  !absc  234 '(in 1_on_cm)
capillary_parallel_beam
;
_exptl_crystal_density_diffrn    2.2957
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_char_particle_morphology     microcrystalline
_pd_meas_number_of_points        4000
_pd_proc_ls_prof_R_factor        0.03787
_pd_proc_ls_prof_wR_factor       0.04743
_pd_proc_number_of_points        4000
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     70
_refine_ls_number_restraints     3
_refine_ls_R_Fsqd_factor         0.00910
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        9.29765
_reflns_d_resolution_low         1.8064
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             276
_cod_data_source_file            ja3121718_si_002.cif
_cod_data_source_block           BaIm2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4119717
_pd_proc_ls_prof_r_expected      0.04235