Dual-Emission from a Single-Phase Eu‒Ag Metal‒Organic Framework: An Alternative Way to Get White-Light Phosphor
Liu, Yu; Pan, Mei; Yang, Qing-Yuan; Fu, Lei; Li, Kang; Wei, Shi-Chao; Su, Cheng-Yong; Chemistry of Materials 24 (2012) 1954–; doi:10.1021/cm3008254

data_4001674
_publ_section_title
;
 Dual-Emission from a Single-Phase Eu--Ag Metal--Organic Framework: An
 Alternative Way to Get White-Light Phosphor
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1954
_journal_paper_doi               10.1021/cm3008254
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C354 H315 Cl12 Eu4 N89 O48'
_chemical_formula_weight         7617.19
_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                81.312(4)
_cell_angle_beta                 77.044(4)
_cell_angle_gamma                84.599(4)
_cell_formula_units_Z            1
_cell_length_a                   15.7186(7)
_cell_length_b                   22.9863(10)
_cell_length_c                   25.6170(10)
_cell_measurement_reflns_used    11248
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.1940
_cell_measurement_theta_min      2.4579
_cell_volume                     8899.2(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxfor Germini Sl Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1380
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64380
_diffrn_reflns_theta_full        61.25
_diffrn_reflns_theta_max         61.25
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    6.483
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3902
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2309
_refine_ls_number_reflns         26758
_refine_ls_number_restraints     1005
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                13616
_reflns_number_total             26758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm3008254_si_001.cif
_cod_data_source_block           1-Eu
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_radiation_source' tag replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001674