Discriminative Molecular Detection Based on Competitive Absorption by a Luminescent Metal-Organic Framework.
Eom, Sunhwi; Lee, Han Geul; Kang, Dong Won; Kang, Minjung; Kim, Hyojin; Kim, Youngseo; Park, Sungnam; Moon, Dohyun; Hong, Chang Seop; ACS applied materials & interfaces 10 (2018) 40372–40377; doi:10.1021/acsami.8b16926

data_4515363
_publ_section_title
;
 Discriminative Molecular Detection Based on Competitive Absorption by a
 Luminescent Metal-Organic Framework.
;
_journal_issue                   47
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              40372
_journal_page_last               40377
_journal_paper_doi               10.1021/acsami.8b16926
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C84 H59 Cd3 N O15'
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_cell_length_b                   42.690(9)
_cell_length_c                   33.423(7)
_cell_measurement_reflns_used    357525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.535
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_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210'
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_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_limit_l_min       -47
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_diffrn_reflns_theta_max         29.542
_diffrn_reflns_theta_min         1.273
_diffrn_source                   'bending magnet beamline'
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_correction_T_min  0.8719
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL3000-Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.912
_exptl_crystal_description       block
_exptl_crystal_F_000             6672
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_refine_ls_R_factor_all          0.1091
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_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^)+(0.1558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19778
_reflns_number_total             34708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b16926_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4515363
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              57396
_shelx_hkl_checksum              89623
_platon_squeeze_void_probe_radius 1.20