Spontaneous Redox Synthesis of the Charge Transfer Material TTF4[SVMo11O40]
Qi Li; Jinzhen Lu; John F. Boas; Daouda A. K. Traore; Matthew C. J. Wilce; Fuzhi Huang; Lisandra L. Martin; Tadaharu Ueda; Alan M. Bond; Inorganic Chemistry 51 (2012) 12929–12937; doi:10.1021/ic302045m

data_4331189
_publ_contact_author_address
;School of Chemistry
Monash university
Clayton, Vic 3800 Australia
;
_publ_contact_author_email       alan.bond@monash.edu,lisa.martin@monash.edu
_publ_contact_author_fax         61399055142
_publ_contact_author_name        ' Prof Alan M Bond, A/prof Lisandra L Martin'
_publ_contact_author_phone       ' 61399051338'
_publ_section_title
;
 Spontaneous Redox Synthesis of the Charge Transfer Material
 TTF4[SVMo11O40]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12929
_journal_page_last               12937
_journal_paper_doi               10.1021/ic302045m
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 Cl4 Mo11 N0 O42 S17 V'
_chemical_formula_sum            'C26 H24 Cl4 Mo11 N0 O42 S17 V'
_chemical_formula_weight         2801.55
_chemical_name_common            TTF4pom3
_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'
_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                 97.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.699(4)
_cell_length_b                   13.883(3)
_cell_length_c                   23.120(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.9
_cell_volume                     6897(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       Blu-Ice
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'ADSC Quantum 210r Detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7292
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            100519
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.698
_exptl_crystal_description       block
_exptl_crystal_F_000             5364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.123
_refine_diff_density_min         -2.410
_refine_diff_density_rms         0.191
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+242.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                5978
_reflns_number_total             6032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302045m_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        6897(2)
_cod_database_code               4331189