A non-luminescent Eu-MOF-based “turn-on” sensor towards anthrax biomark through single-crystal to single-crystal phase transition
Wu, Dai; Zhang, Zhe; Chen, Xiwen; Meng, Lingkun; Li, Chunguang; Li, Guanghua; Chen, Xiao-Bo; Shi, Zhan; Feng, Shouhua; Chemical Communications  (2019) –; doi:10.1039/C9CC08206A

data_7124513
_publ_section_title
;
 A non-luminescent Eu-MOF-based &#x201C;turn-on&#x201D; sensor towards
 anthrax biomark through single-crystal to single-crystal phase transition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08206A
_journal_year                    2019
_chemical_formula_moiety         'C15 H24 Eu N3 O10'
_chemical_formula_sum            'C9 H2 Eu N O7'
_chemical_formula_weight         388.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-08 deposited with the CCDC.	2019-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4323(4)
_cell_length_b                   10.4323(4)
_cell_length_c                   14.3109(8)
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.42
_cell_volume                     1557.50(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      299.11
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12785
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.081
_diffrn_reflns_theta_min         2.416
_exptl_absorpt_coefficient_mu    4.045
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.733
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details
;
 Flack x determined using 1025 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(17)
_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     165
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+2.5761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2557
_reflns_number_total             2927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08206a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1557.50(15)
_cod_database_code               7124513
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   multi-scan
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.571(4)
 0.429(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Rotating group:
 N1(H1a,H1b)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
;
_shelx_res_checksum              68358
_olex2_submission_special_instructions 'No special instructions were received'