Europium-Functionalized Flexible Luminescent Zeolite-like Supramolecular Assembly for Ratiometric Anthrax Biomarker Determination.
Xing, Kai; Fan, Ruiqing; Gai, Shuang; Zheng, Xubin; Wang, Ping; Yang, Yulin; ACS applied materials & interfaces 11 (2019) 36081–36089; doi:10.1021/acsami.9b11650

data_4514501
_publ_section_title
;
 Europium-Functionalized Flexible Luminescent Zeolite-like Supramolecular
 Assembly for Ratiometric Anthrax Biomarker Determination.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              36081
_journal_page_last               36089
_journal_paper_doi               10.1021/acsami.9b11650
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C46 H40 Cd2 N8 O16'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.207(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.178(3)
_cell_length_b                   19.687(7)
_cell_length_c                   12.828(5)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.48
_cell_volume                     2281.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_max         27.02
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.7505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         4537
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_refine_ls_R_factor_all          0.0396
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.5287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3765
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b11650_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2281.0(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4514501