Water switched aggregation/disaggregation strategies of a coumarin–naphthalene conjugated sensor and its selectivity towards Cu2+ and Ag+ ions along with cell imaging studies on human osteosarcoma cells (U-2 OS)
Kumar, Ashish; Mondal, Surajit; Kayshap, Kumari Somlata; Hira, Sumit Kumar; Manna, Partha Pratim; Dehaen, Wim; Dey, Swapan; New Journal of Chemistry 42 (2018) 10983–; doi:10.1039/C8NJ01631C

data_7057485
_publ_section_title
;
 Water switched aggregation/disaggregation strategies of a
 coumarin--naphthalene conjugated sensor and its selectivity towards Cu2+
 and Ag+ ions along with cell imaging studies on human osteosarcoma cells
 (U-2 OS)
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10983
_journal_paper_doi               10.1039/C8NJ01631C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C24 H23 N3 O2 S'
_chemical_formula_sum            'C24 H23 N3 O2 S'
_chemical_formula_weight         417.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2017-05-24 deposited with the CCDC.
2018-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                82.112(12)
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_cell_length_b                   9.2198(16)
_cell_length_c                   15.8574(17)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9450
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_cell_volume                     1053.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.1621
_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
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_exptl_crystal_description       Block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
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_refine_ls_extinction_coef       0.015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.2316
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1715
_reflns_number_total             5870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01631c2.cif
_cod_data_source_block           shelx_174a_mo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 7057485.cif.
;
_cod_database_code               7057485
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              30702