Electroregulated Metal-Binding with a Crown Ether Tetrathiafulvalene Derivative: Toward Electrochemically Addressed Metal Cation Sponges
Franck Le Derf; Miloud Mazari; Nicolas Mercier; Eric Levillain; Pascal Richomme; Jan Becher; Javier Garín; Jesus Orduna; Alain Gorgues; Marc Sallé; Inorganic Chemistry 38 (1999) 6096–6100; doi:10.1021/ic9907617

data_4322559
_publ_contact_author
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Dr Marc Salli\'e
Laboratoire Ing\'enierie Mol\'eculaire et Mat\'eriaux Organique
UMR CNRS 6501, Facult\'e des Sciences, 2 Bd Lavoisier, F-49045 ANGERS, France
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_publ_contact_author_email       marc.salle@univ-angers.fr
_publ_contact_author_fax         (33)2.41.73.54.05
_publ_contact_author_phone       (33)2.41.73.54.39
_publ_section_title
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 Electroregulated Metal-Binding with a Crown Ether Tetrathiafulvalene
 Derivative: Toward Electrochemically Addressed Metal Cation Sponges
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6096
_journal_page_last               6100
_journal_paper_doi               10.1021/ic9907617
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         C20H30O5S8
_chemical_formula_sum            'C20 H30 O5 S8'
_chemical_formula_weight         606.97
_chemical_name_systematic        ' ?'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                65.54(3)
_cell_angle_beta                 82.32(5)
_cell_angle_gamma                84.18(6)
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_cell_length_b                   11.637(7)
_cell_length_c                   14.370(8)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1369.0(15)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
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_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.0000
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_exptl_crystal_density_method    none
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_refine_ls_shift/esd_mean        0.045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.138
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          1665
_reflns_number_total             3727
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic9907617_1.cif
_cod_data_source_block           mm02nic
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1368(1)
_cod_original_formula_sum        C20H30O5S8
_cod_database_code               4322559