Strong Electronic Coupling between Dimolybdenum Units Linked by the N,N'-Dimethyloxamidate Anion in a Molecule Having a Heteronaphthalene-like Structure
F. Albert Cotton; Chun Y. Liu; Carlos A. Murillo; Dino Villagrán; Xiaoping Wang; Journal of the American Chemical Society 126 (2004) 14822–14831; doi:10.1021/ja046775f

data_4113166
_publ_section_title
;
 Strong Electronic Coupling between Dimolybdenum Units Linked by the
 N,N'-Dimethyloxamidate Anion in a Molecule Having a
 Heteronaphthalene-like Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14822
_journal_page_last               14831
_journal_paper_doi               10.1021/ja046775f
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(C4H6N2O2)(PF6),6(C4H8O)'
_chemical_formula_sum            'C118 H144 F6 Mo4 N14 O20 P'
_chemical_formula_weight         2607.20
_chemical_name_common            '[Mo2(DAniF)3]2(C4H6N2O2)(PF6),6(THF)'
_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                74.9170(17)
_cell_angle_beta                 77.5606(19)
_cell_angle_gamma                80.3525(18)
_cell_formula_units_Z            2
_cell_length_a                   14.3138(12)
_cell_length_b                   15.6456(14)
_cell_length_c                   29.435(3)
_cell_measurement_reflns_used    52154
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.419
_cell_measurement_theta_min      2.214
_cell_volume                     6171.8(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24208
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.9128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             2694
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         24252
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+25.9084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                14731
_reflns_number_total             24252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046775fsi20040611_120956_2.cif
_cod_data_source_block           cmpd2
_cod_original_cell_volume        6171.8(9)
_cod_database_code               4113166