A luminescent europium MOF containing lewis basic pyridyl site for highly selective sensing of o-, m- and p-nitrophenol
wang, yan-qin; Tan, Qinghua; Liu, Hou-Ting; Sun, Wei; Liu, Zhiliang; RSC Adv.  (2015) –; doi:10.1039/C5RA17001J

data_7222476
_publ_section_title
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 A luminescent europium MOF containing lewis basic pyridyl site for highly
 selective sensing of o-, m- and p-nitrophenol
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17001J
_journal_year                    2015
_chemical_formula_sum            'C105 H87 Eu6 N5 O60'
_chemical_formula_weight         3290.56
_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
_audit_update_record
;
2015-05-09 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                109.579(7)
_cell_angle_beta                 92.652(7)
_cell_angle_gamma                105.907(7)
_cell_formula_units_Z            1
_cell_length_a                   11.0089(9)
_cell_length_b                   15.8110(11)
_cell_length_c                   21.2396(17)
_cell_measurement_temperature    293(2)
_cell_volume                     3310.7(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_sigmaI/netI    0.1564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21607
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    20.799
_exptl_absorpt_correction_T_max  0.3684
_exptl_absorpt_correction_T_min  0.3238
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.485
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         11843
_refine_ls_number_restraints     2400
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                6579
_reflns_number_total             11843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra17001j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3310.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222476