Fluorescent sensing of 99Tc pertechnetate in water
Amendola, Valeria; Bergamaschi, Greta; Boiocchi, Massimo; Alberto, Roger; Braband, Henrik; Chemical Science 5 (2014) 1820–; doi:10.1039/c3sc53504e

data_1514290
_publ_contact_author
;
  Dr. Valeria Amendola
  Dipartimento di Chimica 
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_section_title
;
 Fluorescent sensing of 99Tc pertechnetate in water
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1820
_journal_paper_doi               10.1039/c3sc53504e
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C44 H64 N8, 5(C F3 O3 S), O4 Tc, 7 (H2 O)'
_chemical_formula_sum            'C49 H78 F15 N8 O26 S5 Tc'
_chemical_formula_weight         1738.49
_chemical_name_common
;
 (4,8,14,18,23,27-hexa-azonia-1,11-diaza-6(9,10)-anthracena-16,25(1,4)-dibenzena
 bicyclo[9.9.9]nonacosaphane pertechnetate clathrate) penta(triflate) heptahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 89.2260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0099(2)
_cell_length_b                   17.5570(4)
_cell_length_c                   32.9333(4)
_cell_measurement_temperature    183(2)
_cell_volume                     7521.8(2)
_computing_cell_refinement       'CrysAlis-pro (Agilent, 2011)'
_computing_data_collection       'CrysAlis-pro (Agilent, 2011)'
_computing_data_reduction        'CrysAlis-pro (Agilent, 2011)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Agilent SuperNova, Atlas-CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            46828
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis-pro Software System (Agilent Tech., 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.595
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         12810
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.723
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3608
_refine_ls_wR_factor_ref         0.3800
_reflns_number_gt                10772
_reflns_number_total             12810
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3sc53504e.txt
_cod_data_source_block           1H6_TcO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 21/c'
_cod_database_code               1514290