Structural modification of rhodamine-based sensors toward highly selective mercury detection in mixed organic/aqueous media
Huang, Wei; Zhu, Xiang; Wua, Dayu; He, Cheng; Hu, Xiaoyue; Duan, Chunying; Dalton Transactions  (2009) 10457–10465; doi:10.1039/b914490k

data_7002935
_publ_section_title
;
 Structural modification of rhodamine-based sensors toward highly
 selective mercury detection in mixed organic/aqueous media
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10457
_journal_page_last               10465
_journal_paper_doi               10.1039/b914490k
_journal_year                    2009
_chemical_formula_sum            'C62 H60 Cl2 Hg N8 O10 S4'
_chemical_formula_weight         1476.91
_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           SHELXL-97
_cell_angle_alpha                88.467(9)
_cell_angle_beta                 85.772(10)
_cell_angle_gamma                68.025(9)
_cell_formula_units_Z            2
_cell_length_a                   12.543(2)
_cell_length_b                   14.862(2)
_cell_length_c                   19.312(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3329.4(9)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1219
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_T_max  0.6266
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         11567
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                5757
_reflns_number_total             11567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914490k.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3329.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002935