Pre-concentration and energy transfer enable the efficient luminescence sensing of transition metal ions by metal-organic frameworks
Xinping Lin; Yahui Hong; Chao Zhang; Ruiyun Huang; Cheng Wang; Wenbin Lin; Chem.Commun. 51 (2015) 16996–; doi:10.1039/C5cc06453H

data_7118092
_publ_section_title
;
 Pre-concentration and energy transfer enable the efficient luminescence
 sensing of transition metal ions by metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              16996
_journal_paper_doi               10.1039/C5cc06453H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C36 Cu1.02 Eu2 N6 O15'
_chemical_formula_sum            'C36 Cu1.02 Eu2 N7 O15'
_chemical_formula_weight         1139.48
_chemical_name_systematic        Eu-bpydc-Cu
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-31 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.040(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.531(2)
_cell_length_b                   13.617(4)
_cell_length_c                   16.4067(19)
_cell_measurement_temperature    100
_cell_volume                     5869.0(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.349
_diffrn_measured_fraction_theta_max 0.349
_diffrn_measurement_device_type  'Agilent micro-focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_laue_measured_fraction_full 0.349
_diffrn_reflns_laue_measured_fraction_max 0.349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4607
_diffrn_reflns_point_group_measured_fraction_full 0.349
_diffrn_reflns_point_group_measured_fraction_max 0.349
_diffrn_reflns_theta_full        65.596
_diffrn_reflns_theta_max         65.596
_diffrn_reflns_theta_min         5.051
_exptl_absorpt_coefficient_mu    15.990
_exptl_absorpt_correction_T_max  0.2978
_exptl_absorpt_correction_T_min  0.0605
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       needle
_exptl_crystal_F_000             2163
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1521P)^2^+217.2555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3030
_refine_ls_wR_factor_ref         0.3609
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2118
_reflns_number_total             3528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc06453h21.cif
_cod_data_source_block           exp_6314_sq
_cod_original_cell_volume        5869.1(19)
_cod_database_code               7118092
_olex2_refinement_description
;
1. Shared sites
{N5, CN5}
{N6, CN6}
{C28, NC28}
{C34, NC34}
2. Uiso/Uaniso restraints and constraints
Uiso(N5) = Uiso(CN5)
Uiso(N6) = Uiso(CN6)
Uiso(C28) = Uiso(NC28)
Uiso(C34) = Uiso(NC34)
3. Others
 Fixed Sof: C28(0.5) N5(0.5) C34(0.5) N6(0.5) NC34(0.5) NC28(0.5) CN5(0.5)
 CN6(0.5)
 Fixed X: Cu3(0.47226)
 Fixed Y: Cu3(0.56342)
 Fixed Z: Cu3(0.379469)
4.a Fitted hexagon refined as free rotating group:
 C2(C3,N1,C4,C5,C6), C7(C8,C9,C10,C11,N2), C14(C15,N3,C16,C17,C18), C19(N4,C21,
 C20,C22,C23), C26(C27,C28,C29,N5,C30), C32(C33,C34,C35,N6,C36)
;
_shelx_res_checksum              93969
_shelx_hkl_checksum              80680
_shelx_fab_checksum              56313
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'