An azodye-rhodamine-based fluorescent and colorimetric probe specific for the detection of Pd(2+) in aqueous ethanolic solution: synthesis, XRD characterization, computational studies and imaging in live cells.
Mahapatra, Ajit Kumar; Manna, Saikat Kumar; Maiti, Kalipada; Mondal, Sanchita; Maji, Rajkishor; Mandal, Debasish; Mandal, Sukhendu; Uddin, Md Raihan; Goswami, Shyamaprosad; Quah, Ching Kheng; Fun, Hoong-Kun; The Analyst 140 (2015) 1229–1236; doi:10.1039/c4an01575d

data_1518413
_publ_section_title
;
 An azodye-rhodamine-based fluorescent and colorimetric probe specific for
 the detection of Pd(2+) in aqueous ethanolic solution: synthesis, XRD
 characterization, computational studies and imaging in live cells.
;
_journal_issue                   4
_journal_name_full               'The Analyst'
_journal_page_first              1229
_journal_page_last               1236
_journal_paper_doi               10.1039/c4an01575d
_journal_volume                  140
_journal_year                    2015
_chemical_formula_moiety         'C41 H39 N7 O5'
_chemical_formula_sum            'C41 H39 N7 O5'
_chemical_formula_weight         709.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.3415(18)
_cell_angle_beta                 70.1280(18)
_cell_angle_gamma                75.9246(18)
_cell_formula_units_Z            2
_cell_length_a                   10.244(1)
_cell_length_b                   13.8307(14)
_cell_length_c                   14.5665(14)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.84
_cell_volume                     1826.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker SMART APEX II DUO CCD area-detector diffractometer 
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21242
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.622
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1366P)^2^+1.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2907
_reflns_number_gt                4216
_reflns_number_total             6834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4an01575d3.cif
_cod_data_source_block           mo_fs327a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518413.cif.
;
_cod_database_code               1518413