Cryptand derived fluorescence signaling systems for sensing Hg(II) ion: A comparative study.
Sadhu, Kalyan K.; Sen, Susan; Bharadwaj, Parimal K.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 726–734; doi:10.1039/c0dt01005g

data_7014605
_publ_section_title
;
 Cryptand derived fluorescence signaling systems for sensing Hg(II)
 ion: A comparative study.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              726
_journal_page_last               734
_journal_paper_doi               10.1039/c0dt01005g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C78 H75 N5 O3, 2(C H2 Cl2)'
_chemical_formula_sum            'C80 H79 Cl4 N5 O3'
_chemical_formula_weight         1300.28
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                84.415(5)
_cell_formula_units_Z            2
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_cell_length_c                   21.610(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.2
_cell_volume                     3365(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
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_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
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_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
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_refine_ls_extinction_coef       0.0037(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         12899
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_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0735
_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^)+(0.1644P)^2^+5.3377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                9016
_reflns_number_total             12899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01005G.TXT
_cod_data_source_block           L12
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014605