Rhodamine hydrazone derivatives as Hg2+ selective fluorescent and colorimetric chemosensors and their applications to bioimaging and microfluidic system.
Kim, Ha Na; Nam, Seong-Won; Swamy, K. M. K.; Jin, Yan; Chen, Xiaoqiang; Kim, Yonugmee; Kim, Sung-Jin; Park, Sungsu; Yoon, Juyoung; The Analyst 136 (2011) 1339–1343; doi:10.1039/c0an00804d

data_1515961
_publ_section_title
;
 Rhodamine hydrazone derivatives as Hg2+ selective fluorescent and
 colorimetric chemosensors and their applications to bioimaging and
 microfluidic system.
;
_journal_issue                   7
_journal_name_full               'The Analyst'
_journal_page_first              1339
_journal_page_last               1343
_journal_paper_doi               10.1039/c0an00804d
_journal_volume                  136
_journal_year                    2011
_chemical_formula_sum            'C36 H26 N4 O4'
_chemical_formula_weight         578.61
_chemical_name_systematic
;
?
;
_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           SHELXTL
_cell_angle_alpha                80.136(5)
_cell_angle_beta                 84.480(5)
_cell_angle_gamma                87.213(5)
_cell_formula_units_Z            2
_cell_length_a                   9.230(2)
_cell_length_b                   12.017(3)
_cell_length_c                   14.264(4)
_cell_measurement_reflns_used    745
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.29
_cell_volume                     1550.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0507
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8519
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.307
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_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1115P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                1806
_reflns_number_total             5840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0an00804d.txt
_cod_data_source_block           SW279
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515961