Intrinsic Broad-Band White-Light Emission by a Tuned, Corrugated Metal-Organic Framework
Dorina F. Sava; Lauren E. S. Rohwer; Mark A. Rodriguez; Tina M. Nenoff; Journal of the American Chemical Society 134 (2012) 3983–3986; doi:10.1021/ja211230p

data_4117583
_publ_contact_author_address
; 
PO Box 5800
MS 1411
Sandia National Laboratories
Albuquerque, New Mexico  87185-1411  USA
;
_publ_contact_author_email       marodri@sandia.gov
_publ_contact_author_fax         1-505-844-9781
_publ_contact_author_name        'Mark A. Rodriguez'
_publ_contact_author_phone       1-505-844-3583
_publ_section_title
;
 Intrinsic Broad-Band White-Light Emission by a Tuned, Corrugated
 Metal-Organic Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3983
_journal_page_last               3986
_journal_paper_doi               10.1021/ja211230p
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C20 H10 In O8, (C5 H11 O N)*1.5'
_chemical_formula_sum            'C27.5 H26.5 In N1.5 O9.5'
_chemical_formula_weight         644.82
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-I 2b 2c 3'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   33.975(3)
_cell_length_c                   33.975(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.20
_cell_volume                     39217(6)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'APEX II (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Bruker, 2000) and Mercury (Macrae, et al., 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008; Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008; Bruker, 2000)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            119137
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            'light yellow'
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_exptl_crystal_description       cube
_exptl_crystal_F_000             15696
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_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2664
_reflns_number_gt                2905
_reflns_number_total             4726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211230p_si_002.cif
_cod_data_source_block           compound1_SMOF-1
_cod_original_cell_volume        39217(5)
_cod_original_formula_sum        'C27.50 H26.50 In N1.50 O9.50'
_cod_database_code               4117583