A DNA small molecular probe with increasing K+ concentration promoted selectivity
Gong, Ya-Ping; Yang, Jian; Fang, Ji-Wang; Li, Qian; Yu, Zhi-Yong; Guan, Aijiao; Gong, Han-Yuan; RSC Advances 11 (2021) 15030–15035; doi:10.1039/D0RA06274J

data_7242696
_publ_section_title
;
 A DNA small molecular probe with increasing K+ concentration promoted
 selectivity
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              15030
_journal_page_last               15035
_journal_paper_doi               10.1039/D0RA06274J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C15 H10 N4'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
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_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
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_computing_structure_solution    'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0213
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         72.057
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_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85445
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light red'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         2241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+0.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2055
_reflns_number_total             2241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06274j2.cif
_cod_data_source_block           A
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242696
_shelxl_version_number           2014-3
_shelx_res_checksum              77841