3-D Coordination Polymers Based on the Tetrathiafulvalenetetracarboxylate (TTF-TC) Derivative: Synthesis, Characterization, and Oxidation Issues
Thi Le Anh Nguyen; Rezan Demir-Cakan; Thomas Devic; Mathieu Morcrette; Tim Ahnfeldt; Pascale Auban-Senzier; Norbert Stock; Anne-Marie Goncalves; Yaroslav Filinchuk; Jean-Marie Tarascon; Gérard Férey; Inorganic Chemistry 49 (2010) 7135–7143; doi:10.1021/ic100950n

data_4316169
_publ_section_title
;
 3-D Coordination Polymers Based on the Tetrathiafulvalenetetracarboxylate
 (TTF-TC) Derivative: Synthesis, Characterization, and Oxidation Issues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7135
_journal_page_last               7143
_journal_paper_doi               10.1021/ic100950n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         C10H2S4O8Rb2
_chemical_formula_sum            'C10 H2 O8 Rb2 S4'
_chemical_formula_weight         549.30
_chemical_name_common            ?'Rb2(TTF-TC)H2'
_chemical_name_systematic
;
dirubidium(tetrathiafulvalenedicarboxylic)dicarboxylate
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.968(5)
_cell_length_b                   8.150(6)
_cell_length_c                   16.170(13)
_cell_measurement_reflns_used    1648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.52
_cell_volume                     786.5(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5228
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  0.5820
_exptl_absorpt_correction_T_min  0.2675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0992P)^2^+1.0440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                613
_reflns_number_total             1211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100950n_si_001_3.cif
_cod_data_source_block           MIL133Rb
_cod_original_cell_volume        786.4(11)
_cod_database_code               4316169