Influence of Bonding Mode of the Linkers in the Electronic Communication of Molecular Pairs Having Dimolybdenum Units Linked by Pseudohalides
F. Albert Cotton; Carlos A. Murillo; Qinliang Zhao; Inorganic Chemistry 48 (2009) 11755–11766; doi:10.1021/ic901826y

data_4303875
_publ_section_title
;
Influence of Bonding Mode of the Linkers in the Electronic Communication of
Molecular Pairs Having Dimolybdenum Units Linked by Pseudohalides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11755
_journal_page_last               11766
_journal_paper_doi               10.1021/ic901826y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H30 Mo2 N8 O4 S4, 2(C16 H36 N)'
_chemical_formula_sum            'C66 H102 Mo2 N10 O4 S4'
_chemical_formula_weight         1419.70
_chemical_name_common            '[Mo2(DaniF)2(NCS)4][Bun4N]2'
_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                96.263(3)
_cell_angle_beta                 104.917(3)
_cell_angle_gamma                109.220(3)
_cell_formula_units_Z            2
_cell_length_a                   12.588(2)
_cell_length_b                   14.448(3)
_cell_length_c                   22.734(4)
_cell_measurement_reflns_used    11120
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.097
_cell_measurement_theta_min      2.286
_cell_volume                     3686.5(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23841
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+2.9078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                9880
_reflns_number_total             12933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901826y_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3686.4(12)
_cod_database_code               4303875