Novel fluorescent probes based on rhodamine for naked-eye detection of Fe3+and their application of imaging in living cells
Yang, Meipan; Meng, Wenfei; Ding, Qingli; Su, Na; Liu, Xiaojing; Zhang, Ming; Yang, Bingqin; New J. Chem. 39 (2015) 4790–; doi:10.1039/C5NJ00226E

data_7054778
_publ_section_title
;
 Novel fluorescent probes based on rhodamine for naked-eye detection of
 Fe3+and their application of imaging in living cells
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              4790
_journal_paper_doi               10.1039/C5NJ00226E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C35 H37 N3 O2 S'
_chemical_formula_weight         563.74
_chemical_name_systematic        L1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.986(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7284(15)
_cell_length_b                   17.138(3)
_cell_length_c                   20.293(4)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.38
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_cell_volume                     3035.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14870
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_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9498
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
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_refine_diff_density_max         0.373
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_refine_ls_number_reflns         5365
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+0.5705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2260
_reflns_number_gt                2487
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00226e2.cif
_cod_data_source_block           xb7310_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7054778--7054779.cif.
;
_cod_original_cell_volume        3035.2(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7054778