Tetrathiafulvalene-Tetracarboxylate: An Intriguing Building Block with Versatility in Coordination Structures and Redox Properties
Yu-Rong Qin; Qin-Yu Zhu; Li-Bin Huo; Zheng Shi; Guo-Qing Bian; Jie Dai; Inorganic Chemistry 49 (2010) 7372–7381; doi:10.1021/ic100546r

data_4316231
_publ_section_title
;
 Tetrathiafulvalene-Tetracarboxylate: An Intriguing Building Block with
 Versatility in Coordination Structures and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7372
_journal_page_last               7381
_journal_paper_doi               10.1021/ic100546r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C16 H12 Mn N2 O5 S2, 2 (H2 O) '
_chemical_formula_sum            'C16 H16 Mn N2 O7 S2'
_chemical_formula_weight         467.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.409(7)
_cell_angle_beta                 73.137(8)
_cell_angle_gamma                80.350(9)
_cell_formula_units_Z            2
_cell_length_a                   7.6041(5)
_cell_length_b                   11.2211(8)
_cell_length_c                   12.2046(5)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     936.04(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8566
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+3.5157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                3189
_reflns_number_total             4194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100546r_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        936.04(10)
_cod_database_code               4316231