A new rhodamine based colorimetric 'off-on' fluorescence sensor selective for Pd2+ along with the first bound X-ray crystal structure
Shyamaprosad Goswami; Debabrata Sen; Nirmal Kumar Das; Hoong-Kun Fun; Ching Kheng Quah; Chem.Commun. 47 (2011) 9101–; doi:10.1039/c1cc12845k

data_7106742
_publ_section_title
;
 A new rhodamine based colorimetric 'off-on' fluorescence sensor selective
 for Pd2+ along with the first bound X-ray crystal structure
;
_journal_name_full               Chem.Commun.
_journal_page_first              9101
_journal_paper_doi               10.1039/c1cc12845k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C38 H37 Cl N5 O3 Pd, 0.5(Cl4 Pd), 0.44(Cl2 Pd), H2 O'
_chemical_formula_sum            'C38 H39 Cl3.88 N5 O4 Pd1.94'
_chemical_formula_weight         973.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.155(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8033(4)
_cell_length_b                   16.4269(3)
_cell_length_c                   22.7565(5)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.24
_cell_volume                     7936.6(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 (Sheldrick, 2008), PLATON (Spek, 2009)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34522
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3914
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9119
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1956
_refine_ls_R_factor_gt           0.1176
_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^)+(0.1457P)^2^+144.8642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2851
_refine_ls_wR_factor_ref         0.3417
_reflns_number_gt                4803
_reflns_number_total             9119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1cc12845k.txt
_cod_data_source_block           fs196_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106742