Enhanced Electronic Coupling in a Molecular Pair of Dimolybdenum Units Bridged by a Tetrathioterephthalate Dianion
Mei Juan Han; Chun Y. Liu; Peng Fei Tian; Inorganic Chemistry 48 (2009) 6347–6349; doi:10.1021/ic900956k

data_4302787
_publ_section_title
;
Enhanced Electronic Coupling in a Molecular Pair of Dimolybdenum Units
Bridged by a Tetrathioterephthalate Dianion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6347
_journal_page_last               6349
_journal_paper_doi               10.1021/ic900956k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         C98H94Mo4N12O12S4,2.6CH2Cl2,1.5CH3CH2OH
_chemical_formula_sum            'C103.6 H104.1 Cl5.2 Mo4 N12 O13.5 S4'
_chemical_formula_weight         2429.63
_chemical_name_common            '[Mo2(DAnif)3]2(S2CC6H4CS2)'
_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                77.172(5)
_cell_angle_beta                 79.503(5)
_cell_angle_gamma                74.101(5)
_cell_formula_units_Z            1
_cell_length_a                   10.458(4)
_cell_length_b                   13.999(5)
_cell_length_c                   20.600(8)
_cell_measurement_reflns_used    15851
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.155
_cell_measurement_theta_min      2.325
_cell_volume                     2804.3(18)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_method       \w-scan
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13636
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         'non (area detector)'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   'multiple scan'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         11541
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+8.5983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                6270
_reflns_number_total             11541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900956k_si_001.cif
_cod_data_source_block           xl
_cod_original_cell_volume        2804.4(18)
_cod_original_formula_sum        'C103.60 H104.10 Cl5.20 Mo4 N12 O13.50 S4'
_cod_database_code               4302787