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_7124514
_publ_section_title
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 A non-luminescent Eu-MOF-based &#x201C;turn-on&#x201D; sensor towards
 anthrax biomark through single-crystal to single-crystal phase transition
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC08206A
_journal_year                    2019
_chemical_formula_moiety         'C13.5 H16.5 Eu N2.5 O8.5'
_chemical_formula_sum            'C9 H3 Eu N O7'
_chemical_formula_weight         389.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-08
_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            8
_cell_length_a                   14.564(3)
_cell_length_b                   14.564(3)
_cell_length_c                   14.223(4)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.80
_cell_volume                     3016.8(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      299.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.096
_diffrn_reflns_theta_min         2.797
_exptl_absorpt_coefficient_mu    4.177
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0624P)^2^+14.7295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2720
_reflns_number_total             2989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08206a2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        3017.0(15)
_cod_database_code               7124514
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=FVAR(1)
4.a Rotating group:
 N1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7)
4.c X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB)
;
_shelx_res_checksum              66764
_olex2_submission_special_instructions 'No special instructions were received'