Correction to Efficient Photoluminescence via Metal‒Ligand Alteration in a New MOFs Family
Sava Gallis, Dorina F.; Rohwer, Lauren E. S.; Rodriguez, Mark A.; Nenoff, Tina M.; Chemistry of Materials 26 (2014) 4044–; doi:10.1021/cm5019376

data_4002014
_publ_section_related_literature
;

  
;
_publ_section_title
;
 Correction to Efficient Photoluminescence via Metal--Ligand Alteration in
 a New MOFs Family
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4044
_journal_paper_doi               10.1021/cm5019376
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'C63 H40 Eu In O16, 6(C5 H11 O N)'
_chemical_formula_sum            'C93 H106 Eu In N6 O22'
_chemical_formula_weight         1926.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
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_symmetry_space_group_name_Hall  '-R 3'
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_cell_length_c                   40.246(5)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      1.8
_cell_volume                     60329(14)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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
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_diffrn_reflns_limit_h_max       20
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13474
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8450
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             17892
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.368
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_refine_diff_density_max         1.509
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         13474
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.1173
_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          0.3182
_refine_ls_wR_factor_ref         0.3508
_reflns_number_gt                6776
_reflns_number_total             13474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5019376_si_001.cif
_cod_data_source_block           compound1_SMOF-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4002014.cif.
;
_cod_original_cell_volume        60330(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4002014