Efficient luminescence sensing in two lanthanide metal–organic frameworks with rich uncoordinated Lewis basic sites
Deng, Liming; Zhao, Huihui; Liu, Kang; Ma, Dingxuan; CrystEngComm 23 (2021) 6591–6598; doi:10.1039/D1CE00923K

data_7243368
_publ_section_title
;
 Efficient luminescence sensing in two lanthanide metal--organic
 frameworks with rich uncoordinated Lewis basic sites
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              6591
_journal_page_last               6598
_journal_paper_doi               10.1039/D1CE00923K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C21 H14 Eu N6 O7, H2 O'
_chemical_formula_sum            'C21 H15 Eu N6 O8'
_chemical_formula_weight         631.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                64.998(7)
_cell_angle_beta                 76.806(7)
_cell_angle_gamma                82.831(6)
_cell_formula_units_Z            2
_cell_length_a                   9.9901(8)
_cell_length_b                   10.1477(7)
_cell_length_c                   11.9438(9)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1860
_cell_measurement_theta_min      3.5180
_cell_volume                     1067.84(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5095
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.5594
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0414719000
_diffrn_orient_matrix_UB_12      -0.0114923000
_diffrn_orient_matrix_UB_13      0.0444484000
_diffrn_orient_matrix_UB_21      -0.0593090000
_diffrn_orient_matrix_UB_22      0.0068992000
_diffrn_orient_matrix_UB_23      0.0432299000
_diffrn_orient_matrix_UB_31      -0.0092785000
_diffrn_orient_matrix_UB_32      -0.0759913000
_diffrn_orient_matrix_UB_33      0.0248852000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8795
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.793
_diffrn_reflns_theta_min         2.547
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4472
_reflns_number_total             5152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00923k2.cif
_cod_data_source_block           aa-hnsf-20
_cod_depositor_comments
'Adding full bibliography for 7243368--7243369.cif.'
_cod_original_cell_volume        1067.85(15)
_cod_database_code               7243368
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C1 O1 Zn1'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1A(0.053) H1B(0.053) H8A(0.078) H8B(0.078) H3(0.027) H5(0.042)
 H6(0.048) H7(0.038) H10(0.027) H12(0.029) H13(0.064) H14(0.07) H16(0.022)
 H19(0.048) H20(0.058) H21(0.037)
 Fixed X: H1A(0.1002) H1B(0.1923) H8A(0.359) H8B(0.3782) H3(0.3558) H5(0.4726)
 H6(0.3458) H7(0.3646) H10(-0.0583) H12(-0.1032) H13(0.2283) H14(0.2133) H16(-
 0.3548) H19(-0.2337) H20(-0.232) H21(-0.533)
 Fixed Y: H1A(0.1145) H1B(0.2298) H8A(0.1893) H8B(0.3369) H3(0.3074)
 H5(0.9091) H6(0.9024) H7(0.6501) H10(-0.1366) H12(0.3748) H13(0.326)
 H14(0.5733) H16(-0.1471) H19(0.1416) H20(0.3764) H21(0.4007)
 Fixed Z: H1A(0.7964) H1B(0.7502) H8A(0.585) H8B(0.5438) H3(1.115) H5(0.8125)
 H6(0.53) H7(0.68) H10(1.4065) H12(1.2651) H13(1.4072) H14(1.2508) H16(1.131)
 H19(0.6852) H20(0.5051) H21(0.7664)
;
_olex2_submission_special_instructions 'No special instructions were received'