Three selective and sensitive “off–on” probes based on rhodamine for Fe3+ imaging in living cells
Yang, Meipan; Xu, Chengchao; Li, Shaoni; Cheng, Zhao; Zhou, Jia; Yang, Bingqin; RSC Advances 4 (2014) 14248–; doi:10.1039/c4ra00396a

data_7239593
_publ_section_title
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 Three selective and sensitive &#x201C;off--on&#x201D; probes based on
 rhodamine for Fe3+ imaging in living cells
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              14248
_journal_paper_doi               10.1039/c4ra00396a
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C37 H37 N5 O3 S'
_chemical_formula_weight         631.78
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 129.802(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.380(6)
_cell_length_b                   17.275(6)
_cell_length_c                   19.574(7)
_cell_measurement_reflns_used    412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.50
_cell_measurement_theta_min      2.39
_cell_volume                     7373(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -33
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.9557
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0106(13)
_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         6565
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_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2844
_refine_ls_R_factor_gt           0.1379
_refine_ls_shift/su_max          1.299
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+0.2570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3309
_refine_ls_wR_factor_ref         0.4167
_reflns_number_gt                2040
_reflns_number_total             6565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00396a1.txt
_cod_data_source_block           xb7077
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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_original_sg_symbol_H-M      Cc
_cod_database_code               7239593