Recognition of Hg2+ and Cr3+ in Physiological Conditions by a Rhodamine Derivative and Its Application as a Reagent for Cell-Imaging Studies
Sukdeb Saha; Prasenjit Mahato; Upendar Reddy G; E. Suresh; Arindam Chakrabarty; Mithu Baidya; Sudip K. Ghosh; Amitava Das; Inorganic Chemistry 51 (2012) 336–345; doi:10.1021/ic2017243

data_4327802
_publ_section_title
;
 Recognition of Hg2+ and Cr3+ in Physiological Conditions by a Rhodamine
 Derivative and Its Application as a Reagent for Cell-Imaging Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              336
_journal_page_last               345
_journal_paper_doi               10.1021/ic2017243
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C75 H72 Cl10 Hg2 N10 O5'
_chemical_formula_weight         1949.11
_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                 110.4270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.831(2)
_cell_length_b                   17.1862(11)
_cell_length_c                   29.3246(18)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.21
_cell_volume                     15505.7(17)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.450
_diffrn_measured_fraction_theta_max 0.450
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            45481
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.357
_exptl_absorpt_correction_T_max  0.2883
_exptl_absorpt_correction_T_min  0.1669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Blocks
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             7696
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         17947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+73.2167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                15286
_reflns_number_total             17947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2017243_si_002_1.cif
_cod_data_source_block           hgclfm
_cod_original_cell_volume        15505.8(17)
_cod_database_code               4327802