Visible light excitable ON fluorescence and naked eye detection of Cu(2+)via hydrolysis of rhodamine-thiophene conjugate: human breast cancer cell (MCF7) imaging studies.
Adhikari, Sangita; Ghosh, Abhijit; Mandal, Sandip; Sengupta, Archya; Chattopadhyay, Ansuman; Sanmartín Matalobos, Jesús; Lohar, Sisir; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7747–7751; doi:10.1039/c4dt00002a

data_7030770
_publ_section_title
;
 Visible light excitable ON fluorescence and naked eye detection of
 Cu(2+)via hydrolysis of rhodamine-thiophene conjugate: human breast
 cancer cell (MCF7) imaging studies.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7747
_journal_page_last               7751
_journal_paper_doi               10.1039/c4dt00002a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C33 H34 N4 O2 S'
_chemical_formula_sum            'C33 H34 N4 O2 S'
_chemical_formula_weight         550.71
_chemical_name_common            DDJS-64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-25T17:37:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.556(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1327(12)
_cell_length_b                   26.729(4)
_cell_length_c                   11.9313(16)
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     2819.0(7)
_computing_cell_refinement       'SAINT V8.30C integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'SMART 1000 CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed \k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.041515
_diffrn_orient_matrix_UB_12      0.010104
_diffrn_orient_matrix_UB_13      -0.082594
_diffrn_orient_matrix_UB_21      -0.103083
_diffrn_orient_matrix_UB_22      0.003298
_diffrn_orient_matrix_UB_23      0.013895
_diffrn_orient_matrix_UB_31      0.021171
_diffrn_orient_matrix_UB_32      0.035871
_diffrn_orient_matrix_UB_33      0.021986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24897
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.749
_diffrn_reflns_theta_min         1.524
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5984
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+2.5925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                4254
_reflns_number_total             5984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00002a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7030770.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7030770
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.976