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_4322560
_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         C24H37NO13F6S10Ba
_chemical_formula_sum            'C24 H37 Ba F6 N O13 S10'
_chemical_formula_weight         1119.53
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.54(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.66(1)
_cell_length_b                   8.897(5)
_cell_length_c                   23.124(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      10.0
_cell_volume                     9050(7)
_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       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        11
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.40
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_refine_diff_density_min         -2.326
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2062
_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          0.103
_refine_ls_shift/esd_max         0.621
_refine_ls_shift/esd_mean        0.038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+1.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.684
_refine_ls_wR_factor_obs         0.118
_reflns_number_observed          2062
_reflns_number_total             5354
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic9907617_2.cif
_cod_data_source_block           ba
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+1.0' 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^)+0.0004 Fo^4^)+1.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        905(1)
_cod_original_formula_sum        C24H37NO13F6S10Ba
_cod_database_code               4322560